4-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-N-methylbenzene-1-sulfonamide

• ChemBase编号: 722225
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2ccncc2)CCCn2cncc2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C20H25N5O2S/c1-21-28(26,27)20-5-3-18(4-6-20)15-25(16-19-7-9-22-10-8-19)13-2-12-24-14-11-23-17-24/h3-11,14,17,21H,2,12-13,15-16H2,1H3
• InChIKey: YKHNHOOXDREGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-({[3-(imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino}methyl)-N-methylbenzenesulfonamide
• 别名: 4-{[[3-(1H-imidazol-1-yl)propyl](pyridin-4-ylmethyl)amino]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.180066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9258698
• LogD (pH = 7.4): 0.3124716
• Log P: 1.2180368
• 摩尔折射率: 110.9169 cm^3
• 极化性: 43.191856 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -0.9
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 9