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

• ChemBase编号: 734466
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)Cn1c(=O)cc(c2c1cccc2)C
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)Cn1c(=O)cc(c2c1cccc2)C)C
• InChI: InChI=1S/C22H23N5O/c1-15(2)12-19-24-21(27(25-19)20-10-6-7-11-23-20)14-26-18-9-5-4-8-17(18)16(3)13-22(26)28/h4-11,13,15H,12,14H2,1-3H3
• InChIKey: POGNBVYTEIJVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-{[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-methyl-1-{[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]methyl}quinolin-2-one
• 别名: 1-[(3-isobutyl-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): 4.48467
• LogD (pH = 7.4): 4.4847775
• Log P: 4.484779
• 摩尔折射率: 110.71 cm^3
• 极化性: 41.339024 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.87
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5