5-(1-{[4-(hydroxymethyl)phenyl]methyl}-1H-1,2,3-triazol-4-yl)-2-methoxybenzoic acid

• ChemBase编号: 670531
• 分子式: C18H17N3O4
• 平均质量: 339.34528
• 单一同位素质量: 339.12190604
• SMILES: n1nc(cn1Cc1ccc(cc1)CO)c1cc(C(=O)O)c(cc1)OC
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C18H17N3O4/c1-25-17-7-6-14(8-15(17)18(23)24)16-10-21(20-19-16)9-12-2-4-13(11-22)5-3-12/h2-8,10,22H,9,11H2,1H3,(H,23,24)
• InChIKey: CEYBSSIJDAVGBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5824885
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.59801364
• LogD (pH = 7.4): -0.83875793
• Log P: 2.5103407
• 摩尔折射率: 103.2305 cm^3
• 极化性: 35.866688 Å^3
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.8
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 6