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

• ChemBase编号: 664251
• 分子式: C18H17FN8
• 平均质量: 364.3795832
• 单一同位素质量: 364.1560208
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)Cn1nc(nn1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)Cc1nc(nn1c1ccccn1)C(C)C
• InChI: InChI=1S/C18H17FN8/c1-12(2)17-21-16(27(24-17)15-5-3-4-10-20-15)11-26-23-18(22-25-26)13-6-8-14(19)9-7-13/h3-10,12H,11H2,1-2H3
• InChIKey: IMJNNNVKOBZHNY-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-(propan-2-yl)-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-isopropyl-1,2,4-triazol-1-yl)pyridine
• 别名: 2-(5-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]methyl}-3-isopropyl-1H-1,2,4-triazol-1-yl)pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 4.6740737
• LogD (pH = 7.4): 4.674118
• Log P: 4.674119
• 摩尔折射率: 122.3104 cm^3
• 极化性: 36.773678 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0