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

• ChemBase编号: 517479
• 分子式: C19H27N5O2S
• 平均质量: 389.51498
• 单一同位素质量: 389.18854613
• SMILES: c1(c2c(nn(c2)CC)C)nc2c(n1C(C)C)ccc(S(=O)(=O)NC(C)C)c2
• Canonical SMILES: CCn1nc(c(c1)c1nc2c(n1C(C)C)ccc(c2)S(=O)(=O)NC(C)C)C
• InChI: InChI=1S/C19H27N5O2S/c1-7-23-11-16(14(6)21-23)19-20-17-10-15(27(25,26)22-12(2)3)8-9-18(17)24(19)13(4)5/h8-13,22H,7H2,1-6H3
• InChIKey: UAIFFEZPROSAIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-N,1-bis(propan-2-yl)-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC传统名: 2-(1-ethyl-3-methylpyrazol-4-yl)-N,1-diisopropyl-1,3-benzodiazole-5-sulfonamide
• 别名: 2-(1-ethyl-3-methyl-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): 2.798544
• LogD (pH = 7.4): 2.7990935
• Log P: 2.8004613
• 摩尔折射率: 128.5997 cm^3
• 极化性: 43.336052 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: 3.76
• LOG S: -5.33
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5