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

• ChemBase编号: 581219
• 分子式: C19H19N3O4
• 平均质量: 353.37186
• 单一同位素质量: 353.1375561
• SMILES: n1(c(nc(n1)CCOC)Cc1cc(O)ccc1)c1c(C(=O)O)cccc1
• Canonical SMILES: COCCc1nc(n(n1)c1ccccc1C(=O)O)Cc1cccc(c1)O
• InChI: InChI=1S/C19H19N3O4/c1-26-10-9-17-20-18(12-13-5-4-6-14(23)11-13)22(21-17)16-8-3-2-7-15(16)19(24)25/h2-8,11,23H,9-10,12H2,1H3,(H,24,25)
• InChIKey: DSQXCYPDTLSPLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3775833
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.97725755
• LogD (pH = 7.4): -0.35518518
• Log P: 2.914751
• 摩尔折射率: 97.7707 cm^3
• 极化性: 36.960373 Å^3
• 极化表面积: 97.47 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: 2.56
• LOG S: -3.38
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 7