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

• ChemBase编号: 722427
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: n1n(c(nc1C1CC1)COC)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: COCc1nc(nn1c1ccc(cc1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C14H14F3N3O/c1-21-8-12-18-13(9-2-3-9)19-20(12)11-6-4-10(5-7-11)14(15,16)17/h4-7,9H,2-3,8H2,1H3
• InChIKey: AWALBPSPGJHPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(methoxymethyl)-1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(methoxymethyl)-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(methoxymethyl)-1-[4-(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): 3.4086804
• LogD (pH = 7.4): 3.4086864
• Log P: 3.4086864
• 摩尔折射率: 72.4852 cm^3
• 极化性: 26.713202 Å^3
• 极化表面积: 39.94 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: 3.1
• LOG S: -4.02
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 4