2-(3-cyclopropyl-5-{2-[4-(methylsulfamoyl)phenyl]ethyl}-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 770944
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: n1c(nn(c1CCc1ccc(S(=O)(=O)NC)cc1)CC(=O)O)C1CC1
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CCc1nc(nn1CC(=O)O)C1CC1
• InChI: InChI=1S/C16H20N4O4S/c1-17-25(23,24)13-7-2-11(3-8-13)4-9-14-18-16(12-5-6-12)19-20(14)10-15(21)22/h2-3,7-8,12,17H,4-6,9-10H2,1H3,(H,21,22)
• InChIKey: PPXMFHLOVZVJHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropyl-5-{2-[4-(methylsulfamoyl)phenyl]ethyl}-1H-1,2,4-triazol-1-yl)acetic acid
• IUPAC传统名: (3-cyclopropyl-5-{2-[4-(methylsulfamoyl)phenyl]ethyl}-1,2,4-triazol-1-yl)acetic acid
• 别名: [3-cyclopropyl-5-(2-{4-[(methylamino)sulfonyl]phenyl}ethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.549802
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.2514966
• LogD (pH = 7.4): -1.6589314
• Log P: 1.509827
• 摩尔折射率: 103.0619 cm^3
• 极化性: 35.50868 Å^3
• 极化表面积: 114.18 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: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -1.63
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 7