1-{[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 415212
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: n1(c(nc(n1)C(C)C)Cn1cc(C(F)(F)F)ccc1=O)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)Cn1cc(ccc1=O)C(F)(F)F)c1ccccn1)C
• InChI: InChI=1S/C17H16F3N5O/c1-11(2)16-22-14(25(23-16)13-5-3-4-8-21-13)10-24-9-12(17(18,19)20)6-7-15(24)26/h3-9,11H,10H2,1-2H3
• InChIKey: KOZVCYWPDXPKMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4035625
• LogD (pH = 7.4): 3.4036598
• Log P: 3.403661
• 摩尔折射率: 91.6143 cm^3
• 极化性: 32.61644 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.66
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4