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

• ChemBase编号: 482218
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(nc(n1)C1CC1)c1ncccc1)Cn1c(=O)cc(c2c1cccc2)C
• Canonical SMILES: Cc1cc(=O)n(c2c1cccc2)Cc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C21H19N5O/c1-14-12-20(27)25(17-7-3-2-6-16(14)17)13-19-23-21(15-9-10-15)24-26(19)18-8-4-5-11-22-18/h2-8,11-12,15H,9-10,13H2,1H3
• InChIKey: UFKHNVMTWBUCCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8227408
• LogD (pH = 7.4): 3.8228347
• Log P: 3.822836
• 摩尔折射率: 104.3327 cm^3
• 极化性: 38.76742 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.89
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4