3-(2-phenylethyl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine

• ChemBase ID: 369859
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCc2n(c(nn2)CCc2ccccc2)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCn2c(CC1)nnc2CCc1ccccc1
• InChI: InChI=1S/C22H22N6O/c29-22(18-16-23-28-12-5-4-8-19(18)28)26-13-11-21-25-24-20(27(21)15-14-26)10-9-17-6-2-1-3-7-17/h1-8,12,16H,9-11,13-15H2
• InChIKey: UEJISQKIUVXWMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-phenylethyl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• IUPAC Traditional name: 3-(2-phenylethyl)-7-{pyrazolo[1,5-a]pyridine-3-carbonyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine
• Synonyms: 3-(2-phenylethyl)-7-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2104883
• LogD (pH = 7.4): 2.2110236
• Log P: 2.2110305
• Molar Refractivity: 123.351 cm^3
• Polarizability: 42.076393 Å^3
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.3
• LOG S: -3.13
• Polar Surface Area: 68.32 Å^2
• Rotatable Bonds: 4