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编号: 432599
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 14.024201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2533147
• LogD (pH = 7.4): 2.0235496
• Log P: 2.7813175
• 摩尔折射率: 123.1352 cm^3
• 极化性: 45.971786 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -5.22
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 7