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

• ChemBase编号: 437378
• 分子式: C22H27N5O2S
• 平均质量: 425.54708
• 单一同位素质量: 425.18854613
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC2)CCCc1ccccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nnc2n1CCN(CC2)CCCc1ccccc1
• InChI: InChI=1S/C22H27N5O2S/c28-30(29,20-11-5-2-6-12-20)23-18-22-25-24-21-13-15-26(16-17-27(21)22)14-7-10-19-8-3-1-4-9-19/h1-6,8-9,11-12,23H,7,10,13-18H2
• InChIKey: SLSOKEIUQXXAIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.170758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60115063
• LogD (pH = 7.4): 1.1476804
• Log P: 2.137708
• 摩尔折射率: 119.6886 cm^3
• 极化性: 46.01772 Å^3
• 极化表面积: 80.12 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: 7
• 质子供体: 1
• Log P: 1.72
• LOG S: -4.03
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7