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

• ChemBase编号: 375123
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c1(c2n[nH]c(c2)C(C)(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)c1n[nH]c(c1)C(C)(C)C)C
• InChI: InChI=1S/C20H29N5O2S/c1-12(2)24-28(26,27)14-8-9-17-15(10-14)21-19(25(17)13(3)4)16-11-18(23-22-16)20(5,6)7/h8-13,24H,1-7H3,(H,22,23)
• InChIKey: JISBEHRNOWPWIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.855197
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.0391235
• LogD (pH = 7.4): 4.0381637
• Log P: 4.039515
• 摩尔折射率: 122.215 cm^3
• 极化性: 45.263935 Å^3
• 极化表面积: 92.67 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: 4
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.71
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5