2-{5-[6-(methoxymethyl)pyridin-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}benzoic acid

• ChemBase编号: 416822
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1(c(nc(n1)C)c1nc(COC)ccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: COCc1cccc(n1)c1nc(nn1c1ccccc1C(=O)O)C
• InChI: InChI=1S/C17H16N4O3/c1-11-18-16(14-8-5-6-12(19-14)10-24-2)21(20-11)15-9-4-3-7-13(15)17(22)23/h3-9H,10H2,1-2H3,(H,22,23)
• InChIKey: ONZUIQDBZULRFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-(methoxymethyl)pyridin-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}benzoic acid
• IUPAC传统名: 2-{5-[6-(methoxymethyl)pyridin-2-yl]-3-methyl-1,2,4-triazol-1-yl}benzoic acid
• 别名: 2-{5-[6-(methoxymethyl)pyridin-2-yl]-3-methyl-1H-1,2,4-triazol-1-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.342825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4399875
• LogD (pH = 7.4): -0.8786797
• Log P: 2.5846817
• 摩尔折射率: 99.092 cm^3
• 极化性: 34.36904 Å^3
• 极化表面积: 90.13 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: 6
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.58
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 5