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

• ChemBase编号: 698919
• 分子式: C25H28ClN3O2
• 平均质量: 437.96172
• 单一同位素质量: 437.18700483
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C25H28ClN3O2/c1-17-14-20(26)11-12-22(17)24(30)19-8-7-13-28(15-19)16-23-18(2)27(3)29(25(23)31)21-9-5-4-6-10-21/h4-6,9-12,14,19H,7-8,13,15-16H2,1-3H3
• InChIKey: NFNXQHXMSRJTJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 4-{[3-(4-chloro-2-methylbenzoyl)-1-piperidinyl]methyl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• Acid pKa: 16.55685
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5759069
• LogD (pH = 7.4): 3.3482964
• Log P: 4.143221
• 摩尔折射率: 126.1664 cm^3
• 极化性: 47.860695 Å^3
• 极化表面积: 43.86 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: 3.43
• LOG S: -4.6
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 5