2-{3-cyclopentyl-5-[(2,3-difluorophenyl)methyl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 680869
• 分子式: C16H17F2N3O2
• 平均质量: 321.3218864
• 单一同位素质量: 321.12888324
• SMILES: n1c(n(nc1C1CCCC1)CC(=O)O)Cc1c(c(F)ccc1)F
• Canonical SMILES: OC(=O)Cn1nc(nc1Cc1cccc(c1F)F)C1CCCC1
• InChI: InChI=1S/C16H17F2N3O2/c17-12-7-3-6-11(15(12)18)8-13-19-16(10-4-1-2-5-10)20-21(13)9-14(22)23/h3,6-7,10H,1-2,4-5,8-9H2,(H,22,23)
• InChIKey: IABQFQCPURHMPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6560197
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7123133
• LogD (pH = 7.4): 0.20714752
• Log P: 3.4285135
• 摩尔折射率: 91.0411 cm^3
• 极化性: 29.692125 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.39
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5