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

• ChemBase编号: 528010
• 分子式: C28H37N5O
• 平均质量: 459.62628
• 单一同位素质量: 459.29981083
• SMILES: n12c(nnc1CCN(CC2)Cc1ccc(CC(C)C)cc1)C(NC(=O)CCc1ccccc1)C
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)C(NC(=O)CCc1ccccc1)C)C
• InChI: InChI=1S/C28H37N5O/c1-21(2)19-24-9-11-25(12-10-24)20-32-16-15-26-30-31-28(33(26)18-17-32)22(3)29-27(34)14-13-23-7-5-4-6-8-23/h4-12,21-22H,13-20H2,1-3H3,(H,29,34)
• InChIKey: GBAPVEDTDCEJBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• IUPAC传统名: N-[1-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]-3-phenylpropanamide
• 别名: N-{1-[7-(4-isobutylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.214093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.008966
• LogD (pH = 7.4): 3.7734635
• Log P: 4.477556
• 摩尔折射率: 139.1912 cm^3
• 极化性: 53.01199 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8