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

• ChemBase编号: 636278
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C21H32N4O2/c1-16(2)24-12-11-23(14-19(24)10-13-26)15-20-17(3)22(4)25(21(20)27)18-8-6-5-7-9-18/h5-9,16,19,26H,10-15H2,1-4H3
• InChIKey: KWOSECZZKJAQOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0622559
• LogD (pH = 7.4): -0.4280053
• Log P: 1.092625
• 摩尔折射率: 110.3208 cm^3
• 极化性: 42.255486 Å^3
• 极化表面积: 50.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.94
• LOG S: -1.5
• 极化表面积: 53.64 Å^2
• 可自由旋转的化学键: 5