2-(1,3-dimethyl-1H-pyrazol-4-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 641452
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(c2c(nn(c2)C)C)nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1cn(nc1C)C)C
• InChI: InChI=1S/C18H25N5O2S/c1-11(2)21-26(24,25)14-7-8-17-16(9-14)19-18(23(17)12(3)4)15-10-22(6)20-13(15)5/h7-12,21H,1-6H3
• InChIKey: BHYHDEALUXWENH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,3-dimethyl-1H-pyrazol-4-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: 2-(1,3-dimethylpyrazol-4-yl)-N,1-diisopropyl-1,3-benzodiazole-5-sulfonamide
• 别名: 2-(1,3-dimethyl-1H-pyrazol-4-yl)-N,1-diisopropyl-1H-benzimidazole-5-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.856017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.441717
• LogD (pH = 7.4): 2.4422853
• Log P: 2.4436533
• 摩尔折射率: 123.8511 cm^3
• 极化性: 41.493954 Å^3
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.81
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4