N-methyl-3-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide

• ChemBase编号: 718894
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CC(C)C)C)ccc1)NCCc1ncnn1C
• Canonical SMILES: CC(CN(C(=O)c1cccc(c1)S(=O)(=O)NCCc1ncnn1C)C)C
• InChI: InChI=1S/C17H25N5O3S/c1-13(2)11-21(3)17(23)14-6-5-7-15(10-14)26(24,25)20-9-8-16-18-12-19-22(16)4/h5-7,10,12-13,20H,8-9,11H2,1-4H3
• InChIKey: DBAFHZSKVJGNTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide
• IUPAC传统名: N-methyl-3-{[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]sulfamoyl}-N-(2-methylpropyl)benzamide
• 别名: N-isobutyl-N-methyl-3-({[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.880599
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1211225
• LogD (pH = 7.4): 1.1199697
• Log P: 1.121241
• 摩尔折射率: 112.4451 cm^3
• 极化性: 38.658657 Å^3
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.38
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 7