2-(1-methyl-1H-imidazol-2-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase编号: 669897
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: c1(nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2)c1n(ccn1)C
• Canonical SMILES: CC(NS(=O)(=O)c1ccc2c(c1)nc(n2C(C)C)c1nccn1C)C
• InChI: InChI=1S/C17H23N5O2S/c1-11(2)20-25(23,24)13-6-7-15-14(10-13)19-17(22(15)12(3)4)16-18-8-9-21(16)5/h6-12,20H,1-5H3
• InChIKey: IPPPLABQTLDBOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.854873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.301515
• LogD (pH = 7.4): 2.364922
• Log P: 2.3671741
• 摩尔折射率: 118.1731 cm^3
• 极化性: 39.0628 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: 2.85
• LOG S: -4.24
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 4