5-oxo-N-{[7-(3-phenylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 362478
• 分子式: C21H28N6O2
• 平均质量: 396.48602
• 单一同位素质量: 396.22737417
• SMILES: n12c(nnc1CCN(CC2)CCCc1ccccc1)CNC(=O)C1NC(=O)CC1
• Canonical SMILES: O=C1CCC(N1)C(=O)NCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C21H28N6O2/c28-20-9-8-17(23-20)21(29)22-15-19-25-24-18-10-12-26(13-14-27(18)19)11-4-7-16-5-2-1-3-6-16/h1-3,5-6,17H,4,7-15H2,(H,22,29)(H,23,28)
• InChIKey: HMWWQXWRABAJEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8779044
• LogD (pH = 7.4): -1.1287808
• Log P: 0.0072117005
• 摩尔折射率: 111.3827 cm^3
• 极化性: 42.06419 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -1.92
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 7