1-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 859296
• 分子式: C18H17F3N4O
• 平均质量: 362.3489896
• 单一同位素质量: 362.13544584
• SMILES: c1(nc(nn1CC(F)(F)F)C1CC1)Cn1c(=O)cc(c2c1cccc2)C
• Canonical SMILES: Cc1cc(=O)n(c2c1cccc2)Cc1nc(nn1CC(F)(F)F)C1CC1
• InChI: InChI=1S/C18H17F3N4O/c1-11-8-16(26)24(14-5-3-2-4-13(11)14)9-15-22-17(12-6-7-12)23-25(15)10-18(19,20)21/h2-5,8,12H,6-7,9-10H2,1H3
• InChIKey: LEQCPHPNOPQKNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{[5-cyclopropyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]methyl}-4-methylquinolin-2-one
• 别名: 1-{[3-cyclopropyl-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methylquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.725649
• LogD (pH = 7.4): 3.7258599
• Log P: 3.7258625
• 摩尔折射率: 102.1679 cm^3
• 极化性: 32.966312 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: 2.98
• LOG S: -4.39
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 5