N-[2-(7-{[4-(2-methylpropyl)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: 432599
• Molecular Formular: C24H31N5O2
• Molecular Mass: 421.53524
• Monoisotopic Mass: 421.24777526
• SMILES: n12c(nnc1CCNC(=O)c1occc1)CCN(CC2)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccco1)C
• InChI: InChI=1S/C24H31N5O2/c1-18(2)16-19-5-7-20(8-6-19)17-28-12-10-23-27-26-22(29(23)14-13-28)9-11-25-24(30)21-4-3-15-31-21/h3-8,15,18H,9-14,16-17H2,1-2H3,(H,25,30)
• InChIKey: QQQPZUGIPGQYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(7-{[4-(2-methylpropyl)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-[2-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]furan-2-carboxamide
• Synonyms: N-{2-[7-(4-isobutylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.024201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2533147
• LogD (pH = 7.4): 2.0235496
• Log P: 2.7813175
• Molar Refractivity: 123.1352 cm^3
• Polarizability: 45.971786 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.16
• LOG S: -5.22
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7