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

• ChemBase编号: 418070
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(nc(nc1CCn1nnnc1C)C1CCCC1)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1nc(nc1CCn1nnnc1C)C1CCCC1
• InChI: InChI=1S/C18H21N7O2/c1-12-20-22-23-24(12)11-10-16-19-17(13-6-2-3-7-13)21-25(16)15-9-5-4-8-14(15)18(26)27/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H,26,27)
• InChIKey: TYYQRGAPPBKTPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3851051
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.47327214
• LogD (pH = 7.4): -0.85913867
• Log P: 2.3984566
• 摩尔折射率: 112.6319 cm^3
• 极化性: 37.246418 Å^3
• 极化表面积: 111.61 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: 7
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.78
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 6