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

• ChemBase编号: 363784
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N(CC1)CCC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H36N4O2/c1-18(2)10-12-26-14-13-25(16-21(26)11-15-28)17-22-19(3)24(4)27(23(22)29)20-8-6-5-7-9-20/h5-9,18,21,28H,10-17H2,1-4H3
• InChIKey: MKQIRPYCIAOCBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3685848
• LogD (pH = 7.4): 0.10931145
• Log P: 1.9301602
• 摩尔折射率: 119.5756 cm^3
• 极化性: 45.94164 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.34
• 极化表面积: 53.64 Å^2
• 可自由旋转的化学键: 7