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

• ChemBase编号: 860473
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1(nnc(c1)c1cc(C(=O)O)c(cc1)OC)C(c1cn(nc1)C)C
• Canonical SMILES: COc1ccc(cc1C(=O)O)c1nnn(c1)C(c1cnn(c1)C)C
• InChI: InChI=1S/C16H17N5O3/c1-10(12-7-17-20(2)8-12)21-9-14(18-19-21)11-4-5-15(24-3)13(6-11)16(22)23/h4-10H,1-3H3,(H,22,23)
• InChIKey: HNQKKAYZZFOXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.588728
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20971815
• LogD (pH = 7.4): -1.2269756
• Log P: 1.997541
• 摩尔折射率: 109.7368 cm^3
• 极化性: 33.83695 Å^3
• 极化表面积: 95.06 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: 6
• 质子供体: 1
• Log P: 0.8
• LOG S: -2.27
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 5