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

ChemBase ID: 450059
Molecular Formular: C27H29N5O2
Molecular Mass: 455.55146
Monoisotopic Mass: 455.23212519
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(CC2)Cc1ccc(c2c(C)cccc2)cc1)C(NC(=O)c1occc1)C
Canonical SMILES:
O=C(c1ccco1)NC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)c1ccccc1C)C
InChI:
InChI=1S/C27H29N5O2/c1-19-6-3-4-7-23(19)22-11-9-21(10-12-22)18-31-14-13-25-29-30-26(32(25)16-15-31)20(2)28-27(33)24-8-5-17-34-24/h3-12,17,20H,13-16,18H2,1-2H3,(H,28,33)
InChIKey:
XHAVYKSRSRHVKH-UHFFFAOYSA-N

Cite this record

CBID:450059 http://www.chembase.cn/molecule-450059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide
IUPAC Traditional name
N-[1-(7-{[4-(2-methylphenyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide
Synonyms
N-(1-{7-[(2'-methyl-4-biphenylyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)-2-furamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 30666016 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 13.987584  H Acceptors
H Donor LogD (pH = 5.5) 1.1022055 
LogD (pH = 7.4) 2.8681686  Log P 3.584138 
Molar Refractivity 134.3153 cm3 Polarizability 51.393078 Å3
Polar Surface Area 76.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.85  LOG S -5.82 
Polar Surface Area 76.19 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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