3-cyclopropyl-5-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 755767
• 分子式: C16H20FN3
• 平均质量: 273.3485032
• 单一同位素质量: 273.16412588
• SMILES: n1c(nc(n1C(C)C)CCc1c(F)cccc1)C1CC1
• Canonical SMILES: Fc1ccccc1CCc1nc(nn1C(C)C)C1CC1
• InChI: InChI=1S/C16H20FN3/c1-11(2)20-15(18-16(19-20)13-7-8-13)10-9-12-5-3-4-6-14(12)17/h3-6,11,13H,7-10H2,1-2H3
• InChIKey: ACIWNQZHRWTHSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(2-fluorophenyl)ethyl]-1-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(2-fluorophenyl)ethyl]-1-isopropyl-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[2-(2-fluorophenyl)ethyl]-1-isopropyl-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.24152
• LogD (pH = 7.4): 4.2419567
• Log P: 4.2419624
• 摩尔折射率: 89.3065 cm^3
• 极化性: 29.191656 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.53
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5