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

• ChemBase编号: 684188
• 分子式: C17H15F3N4O
• 平均质量: 348.3224096
• 单一同位素质量: 348.11979578
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)Cc1n(ncn1)CCc1ccccc1
• Canonical SMILES: O=c1ccc(cn1Cc1ncnn1CCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N4O/c18-17(19,20)14-6-7-16(25)23(10-14)11-15-21-12-22-24(15)9-8-13-4-2-1-3-5-13/h1-7,10,12H,8-9,11H2
• InChIKey: FOVGELGMVOWAGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{[2-(2-phenylethyl)-1,2,4-triazol-3-yl]methyl}-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[1-(2-phenylethyl)-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: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4000018
• LogD (pH = 7.4): 2.4004352
• Log P: 2.4004407
• 摩尔折射率: 99.5412 cm^3
• 极化性: 31.549044 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.05
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6