2-methoxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-sulfamoylbenzamide

• ChemBase编号: 660521
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(c1cc(C(=O)N(Cc2n(cnn2)C(C)C)C)c(cc1)OC)N
• Canonical SMILES: COc1ccc(cc1C(=O)N(Cc1nncn1C(C)C)C)S(=O)(=O)N
• InChI: InChI=1S/C15H21N5O4S/c1-10(2)20-9-17-18-14(20)8-19(3)15(21)12-7-11(25(16,22)23)5-6-13(12)24-4/h5-7,9-10H,8H2,1-4H3,(H2,16,22,23)
• InChIKey: KGMSPMYVKOWGDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}-5-sulfamoylbenzamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-2-methoxy-N-methyl-5-sulfamoylbenzamide
• 别名: 5-(aminosulfonyl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-2-methoxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 10.231107
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.5647448
• LogD (pH = 7.4): -0.56519395
• Log P: -0.5646253
• 摩尔折射率: 94.7256 cm^3
• 极化性: 35.727528 Å^3
• 极化表面积: 120.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.88
• 极化表面积: 120.41 Å^2
• 可自由旋转的化学键: 6