2-{5-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 413835
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(nc(nc1C)CC1CCN(CC1)C)c1c(C(=O)O)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)C)c1ccccc1C(=O)O
• InChI: InChI=1S/C17H22N4O2/c1-12-18-16(11-13-7-9-20(2)10-8-13)19-21(12)15-6-4-3-5-14(15)17(22)23/h3-6,13H,7-11H2,1-2H3,(H,22,23)
• InChIKey: UTAMZJKUPOBTMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{5-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{5-methyl-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3968763
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7017835
• LogD (pH = 7.4): -0.7088775
• Log P: -0.70015585
• 摩尔折射率: 90.2165 cm^3
• 极化性: 34.224457 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.52
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4