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

• ChemBase编号: 791869
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c1(n(nc(n1)C1CC1)c1cc(ncc1)C)Cn1cc(C(F)(F)F)ccc1=O
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1Cn1cc(ccc1=O)C(F)(F)F)C1CC1
• InChI: InChI=1S/C18H16F3N5O/c1-11-8-14(6-7-22-11)26-15(23-17(24-26)12-2-3-12)10-25-9-13(18(19,20)21)4-5-16(25)27/h4-9,12H,2-3,10H2,1H3
• InChIKey: LVHQZCICRYVJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopropyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[5-cyclopropyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[3-cyclopropyl-1-(2-methylpyridin-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): 1.0223635
• LogD (pH = 7.4): 1.836951
• Log P: 2.5075793
• 摩尔折射率: 94.0901 cm^3
• 极化性: 34.273907 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: 2.14
• LOG S: -3.76
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4