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N-[1-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]pyridine-2-carboxamide

ChemBase ID: 341536
Molecular Formular: C23H30N6O3
Molecular Mass: 438.5227
Monoisotopic Mass: 438.23793885
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(Cc1oc(cc1)COC)CC2)C(NC(=O)c1ncccc1)C(C)C
Canonical SMILES:
COCc1ccc(o1)CN1CCc2n(CC1)c(nn2)C(C(C)C)NC(=O)c1ccccn1
InChI:
InChI=1S/C23H30N6O3/c1-16(2)21(25-23(30)19-6-4-5-10-24-19)22-27-26-20-9-11-28(12-13-29(20)22)14-17-7-8-18(32-17)15-31-3/h4-8,10,16,21H,9,11-15H2,1-3H3,(H,25,30)
InChIKey:
NFVAJLAGMCLZKN-UHFFFAOYSA-N

Cite this record

CBID:341536 http://www.chembase.cn/molecule-341536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]pyridine-2-carboxamide
IUPAC Traditional name
N-[1-(7-{[5-(methoxymethyl)furan-2-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]pyridine-2-carboxamide
Synonyms
N-[1-(7-{[5-(methoxymethyl)-2-furyl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)-2-methylpropyl]-2-pyridinecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14032570 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.976909  H Acceptors
H Donor LogD (pH = 5.5) -0.70551056 
LogD (pH = 7.4) 0.9272526  Log P 1.2749422 
Molar Refractivity 122.0492 cm3 Polarizability 45.866844 Å3
Polar Surface Area 98.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.07  LOG S -3.85 
Polar Surface Area 98.31 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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