1,5-dimethyl-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 726708
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(Cc1c(=O)n(n(c1C)C)c1ccccc1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C23H24N4O/c1-17-21(23(28)27(26(17)3)19-10-5-4-6-11-19)16-25(2)15-18-9-7-13-22-20(18)12-8-14-24-22/h4-14H,15-16H2,1-3H3
• InChIKey: YLUOJWCYLNDJGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[methyl(quinolin-5-ylmethyl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.1280693
• LogD (pH = 7.4): 1.5671016
• Log P: 2.9246254
• 摩尔折射率: 112.8093 cm^3
• 极化性: 44.21214 Å^3
• 极化表面积: 39.68 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: 1.64
• LOG S: -3.32
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5