N-{[7-(2-cyclopentyl-2-phenylacetyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide

• ChemBase编号: 749551
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: n12c(nnc1CCN(C(=O)C(c1ccccc1)C1CCCC1)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)NCc1nnc2n1CCN(CC2)C(=O)C(c1ccccc1)C1CCCC1
• InChI: InChI=1S/C27H31N5O2/c33-26(22-13-5-2-6-14-22)28-19-24-30-29-23-15-16-31(17-18-32(23)24)27(34)25(21-11-7-8-12-21)20-9-3-1-4-10-20/h1-6,9-10,13-14,21,25H,7-8,11-12,15-19H2,(H,28,33)
• InChIKey: VZESOZUZCROHSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.807564
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8311703
• LogD (pH = 7.4): 2.831226
• Log P: 2.8312268
• 摩尔折射率: 132.7575 cm^3
• 极化性: 50.127907 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.64
• LOG S: -6.42
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6