1,5-dimethyl-2-phenyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 572316
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: O=c1n(c2ccccc2)n(c(c1CN1CCCCC1c1ccccn1)C)C
• InChI: InChI=1S/C22H26N4O/c1-17-19(22(27)26(24(17)2)18-10-4-3-5-11-18)16-25-15-9-7-13-21(25)20-12-6-8-14-23-20/h3-6,8,10-12,14,21H,7,9,13,15-16H2,1-2H3
• InChIKey: BHPXVORJCWMNJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-2-phenyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-2-phenyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrazol-3-one
• 别名: 1,5-dimethyl-2-phenyl-4-[(2-pyridin-2-ylpiperidin-1-yl)methyl]-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): 0.6264236
• LogD (pH = 7.4): 2.2932348
• Log P: 2.6930928
• 摩尔折射率: 108.0962 cm^3
• 极化性: 41.445244 Å^3
• 极化表面积: 39.68 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: 3
• 质子供体: 0
• Log P: 1.98
• LOG S: -2.23
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4