4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxamide

• ChemBase编号: 589931
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(C(=O)N)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN(CC1)C(=O)N)c1ccc(cc1)C
• InChI: InChI=1S/C23H27N5O/c1-17-6-8-21(9-7-17)28-16-20(15-26-10-12-27(13-11-26)23(24)29)22(25-28)19-5-3-4-18(2)14-19/h3-9,14,16H,10-13,15H2,1-2H3,(H2,24,29)
• InChIKey: JMSCDYFUHGZRGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazine-1-carboxamide
• IUPAC传统名: 4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazine-1-carboxamide
• 别名: 4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.760027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2794533
• LogD (pH = 7.4): 3.6517146
• Log P: 3.800848
• 摩尔折射率: 116.807 cm^3
• 极化性: 46.120148 Å^3
• 极化表面积: 67.39 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: 3
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.29
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 4