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

• ChemBase编号: 838714
• 分子式: C14H15F2N3O2
• 平均质量: 295.2846064
• 单一同位素质量: 295.11323318
• SMILES: n1(nc(nc1CCc1cc(c(cc1)F)F)CC)CC(=O)O
• Canonical SMILES: CCc1nc(n(n1)CC(=O)O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2N3O2/c1-2-12-17-13(19(18-12)8-14(20)21)6-4-9-3-5-10(15)11(16)7-9/h3,5,7H,2,4,6,8H2,1H3,(H,20,21)
• InChIKey: LIEVCCIGLVIMDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5535905
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0602742
• LogD (pH = 7.4): -0.33995306
• Log P: 2.8055456
• 摩尔折射率: 83.6678 cm^3
• 极化性: 26.690475 Å^3
• 极化表面积: 68.01 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -2.68
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6