1-methyl-2-(4-methyl-1H-imidazol-5-yl)-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase编号: 619227
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(nc2c(n1C)ccc(S(=O)(=O)N1CCCC1)c2)c1c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H19N5O2S/c1-11-15(18-10-17-11)16-19-13-9-12(5-6-14(13)20(16)2)24(22,23)21-7-3-4-8-21/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,17,18)
• InChIKey: SRPWBPCYMIGELI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(4-methyl-1H-imidazol-5-yl)-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-(5-methyl-3H-imidazol-4-yl)-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• 别名: 1-methyl-2-(4-methyl-1H-imidazol-5-yl)-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.151127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58013564
• LogD (pH = 7.4): 0.8934418
• Log P: 0.9000319
• 摩尔折射率: 101.8829 cm^3
• 极化性: 37.16233 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.5
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2