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

• ChemBase编号: 642773
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)c1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C
• InChI: InChI=1S/C18H25N5O2S/c1-6-22-11-14(10-19-22)18-20-16-9-15(26(24,25)21-12(2)3)7-8-17(16)23(18)13(4)5/h7-13,21H,6H2,1-5H3
• InChIKey: YTGFHVOOZBMFMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.856036
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6672676
• LogD (pH = 7.4): 2.6677246
• Log P: 2.6690912
• 摩尔折射率: 124.0082 cm^3
• 极化性: 41.573757 Å^3
• 极化表面积: 81.81 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: 1
• Log P: 3.3
• LOG S: -4.76
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5