{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methylpiperazin-1-yl)ethyl]amine

• ChemBase编号: 483981
• 分子式: C24H30ClN5O
• 平均质量: 439.9809
• 单一同位素质量: 439.21388829
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCN1CCN(CC1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCN1CCN(CC1)C
• InChI: InChI=1S/C24H30ClN5O/c1-28-13-15-29(16-14-28)12-11-26-17-19-18-30(20-7-9-21(31-2)10-8-20)27-24(19)22-5-3-4-6-23(22)25/h3-10,18,26H,11-17H2,1-2H3
• InChIKey: QMGNBFZDUXTVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(4-methylpiperazin-1-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(4-methylpiperazin-1-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1-piperazinyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7579348
• LogD (pH = 7.4): 1.3360615
• Log P: 3.9626265
• 摩尔折射率: 127.7691 cm^3
• 极化性: 51.369747 Å^3
• 极化表面积: 45.56 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: 6
• 质子供体: 1
• Log P: 3.52
• LOG S: -2.88
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 7