1,2-dimethyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1H-imidazole-4-sulfonamide

• ChemBase编号: 745854
• 分子式: C16H23N5O2S
• 平均质量: 349.45112
• 单一同位素质量: 349.157246
• SMILES: c1(S(=O)(=O)NCC2CN(Cc3cnccc3)CC2)nc(n(c1)C)C
• Canonical SMILES: Cn1cc(nc1C)S(=O)(=O)NCC1CCN(C1)Cc1cccnc1
• InChI: InChI=1S/C16H23N5O2S/c1-13-19-16(12-20(13)2)24(22,23)18-9-15-5-7-21(11-15)10-14-4-3-6-17-8-14/h3-4,6,8,12,15,18H,5,7,9-11H2,1-2H3
• InChIKey: KDFGCNMLMYMWEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1H-imidazole-4-sulfonamide
• IUPAC传统名: 1,2-dimethyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}imidazole-4-sulfonamide
• 别名: 1,2-dimethyl-N-{[1-(pyridin-3-ylmethyl)pyrrolidin-3-yl]methyl}-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.807838
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9383117
• LogD (pH = 7.4): -0.25451127
• Log P: -0.007982696
• 摩尔折射率: 93.7433 cm^3
• 极化性: 36.51726 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: 0.46
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5