2-[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 605272
• 分子式: C19H18FN7
• 平均质量: 363.3915232
• 单一同位素质量: 363.16077183
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)c1nc(n2cnnc2)ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)c1cccc(n1)n1cnnc1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H18FN7/c1-13(2)10-17-24-19(27(25-17)15-8-6-14(20)7-9-15)16-4-3-5-18(23-16)26-11-21-22-12-26/h3-9,11-13H,10H2,1-2H3
• InChIKey: FSGSBPBETBEZIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-fluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 2-[2-(4-fluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-6-(1,2,4-triazol-4-yl)pyridine
• 别名: 2-[1-(4-fluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.7816353
• LogD (pH = 7.4): 3.7817354
• Log P: 3.7817366
• 摩尔折射率: 123.2619 cm^3
• 极化性: 38.379078 Å^3
• 极化表面积: 74.31 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: 0
• Log P: 2.98
• LOG S: -4.4
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5