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

• ChemBase编号: 383961
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(CC(c1ccccc1)c1ccccc1)CC2)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nnc2n1CCN(CC2)CC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H29N5O2S/c33-35(34,24-14-8-3-9-15-24)28-20-27-30-29-26-16-17-31(18-19-32(26)27)21-25(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,25,28H,16-21H2
• InChIKey: TWUCCRUPKNWRGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(2,2-diphenylethyl)-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-(2,2-diphenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzenesulfonamide
• 别名: N-{[7-(2,2-diphenylethyl)-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: 10.209135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.039156888
• LogD (pH = 7.4): 1.5141754
• Log P: 3.0767632
• 摩尔折射率: 139.6542 cm^3
• 极化性: 53.765358 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: 2.62
• LOG S: -5.1
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7