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

• ChemBase编号: 343742
• 分子式: C22H26ClN5O4S
• 平均质量: 491.99094
• 单一同位素质量: 491.13940302
• SMILES: S(=O)(=O)(NCc1n2c(nn1)CCN(Cc1c(cc(c(c1)OC)OC)Cl)CC2)c1ccccc1
• Canonical SMILES: COc1cc(CN2CCc3n(CC2)c(nn3)CNS(=O)(=O)c2ccccc2)c(cc1OC)Cl
• InChI: InChI=1S/C22H26ClN5O4S/c1-31-19-12-16(18(23)13-20(19)32-2)15-27-9-8-21-25-26-22(28(21)11-10-27)14-24-33(29,30)17-6-4-3-5-7-17/h3-7,12-13,24H,8-11,14-15H2,1-2H3
• InChIKey: ZILLLXVLSSTNEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({7-[(2-chloro-4,5-dimethoxyphenyl)methyl]-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-chloro-4,5-dimethoxyphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzenesulfonamide
• 别名: N-{[7-(2-chloro-4,5-dimethoxybenzyl)-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: 10.162942
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.38035947
• LogD (pH = 7.4): 1.3352005
• Log P: 1.8385729
• 摩尔折射率: 128.0638 cm^3
• 极化性: 49.381145 Å^3
• 极化表面积: 98.58 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: 9
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.45
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5