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

• ChemBase编号: 794742
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)Cn1c(=O)cc(c2c1cccc2)C
• Canonical SMILES: Cc1cnccc1n1nc(nc1Cn1c(=O)cc(c2c1cccc2)C)C1CC1
• InChI: InChI=1S/C22H21N5O/c1-14-11-21(28)26(19-6-4-3-5-17(14)19)13-20-24-22(16-7-8-16)25-27(20)18-9-10-23-12-15(18)2/h3-6,9-12,16H,7-8,13H2,1-2H3
• InChIKey: WHAMPNHJTKQJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 1-{[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]methyl}-4-methylquinolin-2-one
• 别名: 1-{[3-cyclopropyl-1-(3-methylpyridin-4-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): 2.7048106
• LogD (pH = 7.4): 3.2681992
• Log P: 3.6962678
• 摩尔折射率: 109.0604 cm^3
• 极化性: 41.20084 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: 2.94
• LOG S: -4.42
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 4