5-{3-cyclopropyl-1-[2-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}-1,2-dihydropyridin-2-one

• ChemBase编号: 378186
• 分子式: C17H13F3N4O
• 平均质量: 346.3065296
• 单一同位素质量: 346.10414572
• SMILES: n1(c(nc(n1)C1CC1)c1c[nH]c(=O)cc1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=c1ccc(c[nH]1)c1nc(nn1c1ccccc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C17H13F3N4O/c18-17(19,20)12-3-1-2-4-13(12)24-16(11-7-8-14(25)21-9-11)22-15(23-24)10-5-6-10/h1-4,7-10H,5-6H2,(H,21,25)
• InChIKey: NGCMWJIDFNDIIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.139699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7416127
• LogD (pH = 7.4): 3.7415423
• Log P: 3.7416146
• 摩尔折射率: 87.4326 cm^3
• 极化性: 31.598825 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.84
• LOG S: -4.15
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3