4-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carbonyl}morpholine

• ChemBase编号: 647211
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(n(nc(n1)C1CC1)c1c(C(F)(F)F)cccc1)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc(nn1c1ccccc1C(F)(F)F)C1CC1)N1CCOCC1
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)12-3-1-2-4-13(12)24-15(21-14(22-24)11-5-6-11)16(25)23-7-9-26-10-8-23/h1-4,11H,5-10H2
• InChIKey: VCKWYNXFSBPDEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-5-carbonyl}morpholine
• IUPAC传统名: 4-{5-cyclopropyl-2-[2-(trifluoromethyl)phenyl]-1,2,4-triazole-3-carbonyl}morpholine
• 别名: 4-({3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}carbonyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7808962
• LogD (pH = 7.4): 2.7808964
• Log P: 2.7808964
• 摩尔折射率: 89.0146 cm^3
• 极化性: 32.60689 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.7
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3