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

• ChemBase编号: 322258
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: O=C(N1CCCC1)C1NCCN(C1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-16-18(20(27)26(23(16)2)17-8-4-3-5-9-17)14-24-13-10-22-19(15-24)21(28)25-11-6-7-12-25/h3-5,8-9,19,22H,6-7,10-15H2,1-2H3
• InChIKey: HKQBDEKKXQBOPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5163946
• LogD (pH = 7.4): -0.7650747
• Log P: 0.24271594
• 摩尔折射率: 110.0173 cm^3
• 极化性: 42.11588 Å^3
• 极化表面积: 59.13 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: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.61
• 极化表面积: 62.51 Å^2
• 可自由旋转的化学键: 4