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

• ChemBase编号: 445541
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(nc1CCc1cn(nc1)C)C1CCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: Cn1ncc(c1)CCc1nc(nn1c1ccccc1C(=O)O)C1CCCC1
• InChI: InChI=1S/C20H23N5O2/c1-24-13-14(12-21-24)10-11-18-22-19(15-6-2-3-7-15)23-25(18)17-9-5-4-8-16(17)20(26)27/h4-5,8-9,12-13,15H,2-3,6-7,10-11H2,1H3,(H,26,27)
• InChIKey: IZQBYIXLEZWZPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4105477
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6165869
• LogD (pH = 7.4): 0.2836513
• Log P: 3.4873278
• 摩尔折射率: 114.7426 cm^3
• 极化性: 38.947746 Å^3
• 极化表面积: 85.83 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.55
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 6