2-(5-{[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]methyl}-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl)pyridine

• ChemBase编号: 449305
• 分子式: C19H19FN8
• 平均质量: 378.4061632
• 单一同位素质量: 378.17167087
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)Cn1nc(nn1)c1ccc(cc1)F
• Canonical SMILES: CC(Cc1nn(c(n1)Cn1nnc(n1)c1ccc(cc1)F)c1ccccn1)C
• InChI: InChI=1S/C19H19FN8/c1-13(2)11-16-22-18(28(24-16)17-5-3-4-10-21-17)12-27-25-19(23-26-27)14-6-8-15(20)9-7-14/h3-10,13H,11-12H2,1-2H3
• InChIKey: FMVVICSEVVTXQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.8655796
• LogD (pH = 7.4): 4.865627
• Log P: 4.8656273
• 摩尔折射率: 126.8855 cm^3
• 极化性: 38.60827 Å^3
• 极化表面积: 87.2 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -4.93
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 6