2-{3-cyclopropyl-5-[6-(3-fluorophenyl)pyridin-3-yl]-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 641518
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: n1c(n(nc1C1CC1)CC(=O)O)c1cnc(c2cc(F)ccc2)cc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccc(nc1)c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C18H15FN4O2/c19-14-3-1-2-12(8-14)15-7-6-13(9-20-15)18-21-17(11-4-5-11)22-23(18)10-16(24)25/h1-3,6-9,11H,4-5,10H2,(H,24,25)
• InChIKey: QVDNTKLRXIWMQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[6-(3-fluorophenyl)pyridin-3-yl]-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {3-cyclopropyl-5-[6-(3-fluorophenyl)pyridin-3-yl]-1,2,4-triazol-1-yl}acetic acid
• 别名: {3-cyclopropyl-5-[6-(3-fluorophenyl)pyridin-3-yl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8637633
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5967711
• LogD (pH = 7.4): 0.07887317
• Log P: 2.9207778
• 摩尔折射率: 110.169 cm^3
• 极化性: 35.14322 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.14
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5