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

• ChemBase编号: 498546
• 分子式: C17H16F3N5O
• 平均质量: 363.3370496
• 单一同位素质量: 363.13069482
• SMILES: n1c(n(nc1c1ccncc1)CCC)Cn1cc(C(F)(F)F)ccc1=O
• Canonical SMILES: CCCn1nc(nc1Cn1cc(ccc1=O)C(F)(F)F)c1ccncc1
• InChI: InChI=1S/C17H16F3N5O/c1-2-9-25-14(22-16(23-25)12-5-7-21-8-6-12)11-24-10-13(17(18,19)20)3-4-15(24)26/h3-8,10H,2,9,11H2,1H3
• InChIKey: IEXLOKKTCNDRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-propyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[2-propyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-propyl-3-pyridin-4-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): 2.62523
• LogD (pH = 7.4): 2.6263962
• Log P: 2.6264112
• 摩尔折射率: 112.7004 cm^3
• 极化性: 33.239254 Å^3
• 极化表面积: 63.91 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: 2.76
• LOG S: -4.21
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 6