1-{[4-(4-chloro-3-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid

• ChemBase编号: 401176
• 分子式: C15H15ClFN3O2
• 平均质量: 323.7499032
• 单一同位素质量: 323.08368264
• SMILES: n1nc(cn1CC1(C(=O)O)CCCC1)c1cc(c(cc1)Cl)F
• Canonical SMILES: OC(=O)C1(CCCC1)Cn1nnc(c1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C15H15ClFN3O2/c16-11-4-3-10(7-12(11)17)13-8-20(19-18-13)9-15(14(21)22)5-1-2-6-15/h3-4,7-8H,1-2,5-6,9H2,(H,21,22)
• InChIKey: JZUQGRIEUBWJTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(4-chloro-3-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-{[4-(4-chloro-3-fluorophenyl)-1,2,3-triazol-1-yl]methyl}cyclopentane-1-carboxylic acid
• 别名: 1-{[4-(4-chloro-3-fluorophenyl)-1H-1,2,3-triazol-1-yl]methyl}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9969208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.526988
• LogD (pH = 7.4): 0.87860715
• Log P: 4.03946
• 摩尔折射率: 90.3631 cm^3
• 极化性: 31.50397 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.74
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4