1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase编号: 611309
• 分子式: C13H12F3N3O
• 平均质量: 283.2490896
• 单一同位素质量: 283.09324668
• SMILES: c1(c(=O)n(Cc2n(C3CC3)ccn2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1nccn1C1CC1
• InChI: InChI=1S/C13H12F3N3O/c14-13(15,16)10-2-1-6-18(12(10)20)8-11-17-5-7-19(11)9-3-4-9/h1-2,5-7,9H,3-4,8H2
• InChIKey: MUUKLSBWDMAFRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(1-cyclopropylimidazol-2-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
• 别名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-3-(trifluoromethyl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.42139402
• LogD (pH = 7.4): 1.2395922
• Log P: 1.3689257
• 摩尔折射率: 67.2339 cm^3
• 极化性: 24.13599 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.33
• 极化表面积: 39.82 Å^2
• 可自由旋转的化学键: 4