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

ChemBase ID: 320938
Molecular Formular: C23H28N6O3
Molecular Mass: 436.50682
Monoisotopic Mass: 436.22228879
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(Cc1cc(OCCO)ccc1)CC2)C(NC(=O)c1cnccc1)C
Canonical SMILES:
OCCOc1cccc(c1)CN1CCc2n(CC1)c(nn2)C(NC(=O)c1cccnc1)C
InChI:
InChI=1S/C23H28N6O3/c1-17(25-23(31)19-5-3-8-24-15-19)22-27-26-21-7-9-28(10-11-29(21)22)16-18-4-2-6-20(14-18)32-13-12-30/h2-6,8,14-15,17,30H,7,9-13,16H2,1H3,(H,25,31)
InChIKey:
FFQFRZBMWRGGTP-UHFFFAOYSA-N

Cite this record

CBID:320938 http://www.chembase.cn/molecule-320938.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-3-carboxamide
IUPAC Traditional name
N-[1-(7-{[3-(2-hydroxyethoxy)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]pyridine-3-carboxamide
Synonyms
N-(1-{7-[3-(2-hydroxyethoxy)benzyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)nicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11074792 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.770445  H Acceptors
H Donor LogD (pH = 5.5) -2.0946531 
LogD (pH = 7.4) -0.33653596  Log P 0.29779878 
Molar Refractivity 122.3456 cm3 Polarizability 45.91153 Å3
Polar Surface Area 105.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.11  LOG S -3.71 
Polar Surface Area 105.4 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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