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

• ChemBase编号: 419524
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: n12c(nnc1CCN(CC2)CCCc1ccccc1)C(NC(=O)CCOC)C
• Canonical SMILES: COCCC(=O)NC(c1nnc2n1CCN(CC2)CCCc1ccccc1)C
• InChI: InChI=1S/C21H31N5O2/c1-17(22-20(27)11-16-28-2)21-24-23-19-10-13-25(14-15-26(19)21)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,22,27)
• InChIKey: KUCTXCHTRLPLKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.121339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.534119
• LogD (pH = 7.4): 0.22401635
• Log P: 1.3051912
• 摩尔折射率: 111.5853 cm^3
• 极化性: 42.261295 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 0.46
• LOG S: -3.35
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 8