3-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)pyridine

• ChemBase编号: 744467
• 分子式: C18H15F3N4
• 平均质量: 344.3337096
• 单一同位素质量: 344.12488116
• SMILES: n1(nc(nc1Cc1cnccc1)C1CC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1n1nc(nc1Cc1cccnc1)C1CC1)(F)F
• InChI: InChI=1S/C18H15F3N4/c19-18(20,21)14-5-1-2-6-15(14)25-16(10-12-4-3-9-22-11-12)23-17(24-25)13-7-8-13/h1-6,9,11,13H,7-8,10H2
• InChIKey: SQAFXQZSJXLAGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)pyridine
• IUPAC传统名: 3-({5-cyclopropyl-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)pyridine
• 别名: 3-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0520496
• LogD (pH = 7.4): 4.208087
• Log P: 4.2106066
• 摩尔折射率: 88.5968 cm^3
• 极化性: 32.69885 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.54
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4