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

• ChemBase编号: 602339
• 分子式: C17H18F3N3O
• 平均质量: 337.3395296
• 单一同位素质量: 337.14019687
• SMILES: n1(nc(nc1CC1COCC1)C1CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)n1nc(nc1CC1COCC1)C1CC1)(F)F
• InChI: InChI=1S/C17H18F3N3O/c18-17(19,20)13-2-1-3-14(9-13)23-15(8-11-6-7-24-10-11)21-16(22-23)12-4-5-12/h1-3,9,11-12H,4-8,10H2
• InChIKey: QPPSTZDUZQGTPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(oxolan-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(oxolan-3-ylmethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(tetrahydrofuran-3-ylmethyl)-1-[3-(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): 3.7865672
• LogD (pH = 7.4): 3.786745
• Log P: 3.7867475
• 摩尔折射率: 84.6796 cm^3
• 极化性: 31.393831 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: 2.38
• LOG S: -3.69
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5