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

• ChemBase编号: 466813
• 分子式: C17H14F4N4O
• 平均质量: 366.3128728
• 单一同位素质量: 366.11037397
• SMILES: c1(n(nc(n1)C)Cc1ccc(F)cc1)Cn1cc(C(F)(F)F)ccc1=O
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1Cn1cc(ccc1=O)C(F)(F)F)C
• InChI: InChI=1S/C17H14F4N4O/c1-11-22-15(25(23-11)8-12-2-5-14(18)6-3-12)10-24-9-13(17(19,20)21)4-7-16(24)26/h2-7,9H,8,10H2,1H3
• InChIKey: SDMFFSZVHUVEAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(4-fluorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}methyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-({2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}methyl)-5-(trifluoromethyl)pyridin-2-one
• 别名: 1-{[1-(4-fluorobenzyl)-3-methyl-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): 3.0463207
• LogD (pH = 7.4): 3.046653
• Log P: 3.0466573
• 摩尔折射率: 99.627 cm^3
• 极化性: 31.36232 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.65
• LOG S: -4.13
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5