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

• ChemBase编号: 558941
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N(CC=C(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H34N4O2/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/h5-10,21,28H,11-17H2,1-4H3
• InChIKey: WYUSGFQSHRDJFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1810971
• LogD (pH = 7.4): 0.5741096
• Log P: 1.6804882
• 摩尔折射率: 120.2716 cm^3
• 极化性: 45.702248 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.39
• 极化表面积: 53.64 Å^2
• 可自由旋转的化学键: 7