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

• ChemBase编号: 361447
• 分子式: C27H35N5O
• 平均质量: 445.5997
• 单一同位素质量: 445.28416077
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Cc1n(C)n(c(=O)c1CN1CCCC(C1)N1CCN(CC1)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H35N5O/c1-22-26(27(33)32(28(22)2)24-12-7-4-8-13-24)21-29-15-9-14-25(20-29)31-18-16-30(17-19-31)23-10-5-3-6-11-23/h3-8,10-13,25H,9,14-21H2,1-2H3
• InChIKey: ARPPWFFZPZVPDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.17618671
• LogD (pH = 7.4): 1.5492259
• Log P: 3.2649465
• 摩尔折射率: 136.0543 cm^3
• 极化性: 51.662785 Å^3
• 极化表面积: 33.27 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: 1.92
• LOG S: -3.1
• 极化表面积: 36.65 Å^2
• 可自由旋转的化学键: 5