2-[5-(2-methyl-5-sulfamoylphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 383668
• 分子式: C16H15N5O4S
• 平均质量: 373.3864
• 单一同位素质量: 373.08447499
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)c1cc(S(=O)(=O)N)ccc1C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cc(ccc1C)S(=O)(=O)N)c1ccncc1
• InChI: InChI=1S/C16H15N5O4S/c1-10-2-3-12(26(17,24)25)8-13(10)16-19-15(11-4-6-18-7-5-11)20-21(16)9-14(22)23/h2-8H,9H2,1H3,(H,22,23)(H2,17,24,25)
• InChIKey: JOBWPKLGBOQCGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-methyl-5-sulfamoylphenyl)-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(2-methyl-5-sulfamoylphenyl)-3-(pyridin-4-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: {5-[5-(aminosulfonyl)-2-methylphenyl]-3-pyridin-4-yl-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5841835
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6121635
• LogD (pH = 7.4): -1.9231675
• Log P: 1.083299
• 摩尔折射率: 125.775 cm^3
• 极化性: 37.18306 Å^3
• 极化表面积: 141.06 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: 7
• 质子供体: 2
• Log P: 1.37
• LOG S: -2.7
• 极化表面积: 141.06 Å^2
• 可自由旋转的化学键: 5