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

• ChemBase编号: 465208
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n12c(nnc1CCN(CC2)CCCc1ccccc1)CNC(=O)C(CC)C
• Canonical SMILES: CCC(C(=O)NCc1nnc2n1CCN(CC2)CCCc1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-3-17(2)21(27)22-16-20-24-23-19-11-13-25(14-15-26(19)20)12-7-10-18-8-5-4-6-9-18/h4-6,8-9,17H,3,7,10-16H2,1-2H3,(H,22,27)
• InChIKey: DGXMQANLMUARGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.579552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52356297
• LogD (pH = 7.4): 1.22569
• Log P: 2.3616264
• 摩尔折射率: 109.741 cm^3
• 极化性: 41.56631 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.68
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7