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

• ChemBase编号: 456557
• 分子式: C23H30N4O2S
• 平均质量: 426.5749
• 单一同位素质量: 426.20894722
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(N(Cc2sccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccs1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C23H30N4O2S/c1-18-22(23(29)27(24(18)2)19-7-4-3-5-8-19)17-25-11-12-26(20(15-25)10-13-28)16-21-9-6-14-30-21/h3-9,14,20,28H,10-13,15-17H2,1-2H3
• InChIKey: PZPFVQZOCFSIJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921742
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7997228
• LogD (pH = 7.4): 0.96978116
• Log P: 1.9565966
• 摩尔折射率: 122.6559 cm^3
• 极化性: 46.81479 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: 1.66
• LOG S: -2.47
• 极化表面积: 53.64 Å^2
• 可自由旋转的化学键: 7