6,7-dimethoxy-3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 396266
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)cc(c(c2)OC)OC)CN1C(Cn2nccc2)CCC1
• Canonical SMILES: COc1cc2cc(CN3CCCC3Cn3cccn3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C20H24N4O3/c1-26-18-10-14-9-15(20(25)22-17(14)11-19(18)27-2)12-23-7-3-5-16(23)13-24-8-4-6-21-24/h4,6,8-11,16H,3,5,7,12-13H2,1-2H3,(H,22,25)
• InChIKey: ARHBQTJGKQJJMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6,7-dimethoxy-3-{[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 6,7-dimethoxy-3-{[2-(1H-pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.6511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1134075
• LogD (pH = 7.4): 0.6290246
• Log P: 1.8004712
• 摩尔折射率: 116.2678 cm^3
• 极化性: 39.3631 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.82
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 6