3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

• ChemBase编号: 589649
• 分子式: C16H16F3N3O
• 平均质量: 323.3129496
• 单一同位素质量: 323.12454681
• SMILES: n1(c(nc(n1)C1CC1)C1COCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccccc1n1nc(nc1C1COCC1)C1CC1)(F)F
• InChI: InChI=1S/C16H16F3N3O/c17-16(18,19)12-3-1-2-4-13(12)22-15(11-7-8-23-9-11)20-14(21-22)10-5-6-10/h1-4,10-11H,5-9H2
• InChIKey: RCHBVVASYRFYFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(oxolan-3-yl)-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(tetrahydrofuran-3-yl)-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6681263
• LogD (pH = 7.4): 3.6682076
• Log P: 3.6682086
• 摩尔折射率: 80.0275 cm^3
• 极化性: 29.578213 Å^3
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.04
• LOG S: -4.15
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 3