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

• ChemBase编号: 352898
• 分子式: C17H18F3N3O2
• 平均质量: 353.3389296
• 单一同位素质量: 353.13511149
• SMILES: c1(n(nc(n1)CC1CC1)c1ccc(OC(F)(F)F)cc1)C1COCC1
• Canonical SMILES: FC(Oc1ccc(cc1)n1nc(nc1C1COCC1)CC1CC1)(F)F
• InChI: InChI=1S/C17H18F3N3O2/c18-17(19,20)25-14-5-3-13(4-6-14)23-16(12-7-8-24-10-12)21-15(22-23)9-11-1-2-11/h3-6,11-12H,1-2,7-10H2
• InChIKey: AOYNUNMAGTUWNG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5595055
• LogD (pH = 7.4): 4.559603
• Log P: 4.5596046
• 摩尔折射率: 81.6992 cm^3
• 极化性: 32.149563 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.45
• LOG S: -4.72
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6