{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 562414
• 分子式: C23H24ClN5O
• 平均质量: 421.92256
• 单一同位素质量: 421.16693809
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(Cc1cn(nc1c1cccc(c1)Cl)C)C
• InChI: InChI=1S/C23H24ClN5O/c1-27(13-17-12-25-29(14-17)21-8-5-9-22(11-21)30-3)15-19-16-28(2)26-23(19)18-6-4-7-20(24)10-18/h4-12,14,16H,13,15H2,1-3H3
• InChIKey: QEDJJWGIJCIXRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}({[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}({[1-(3-methoxyphenyl)pyrazol-4-yl]methyl})methylamine
• 别名: 1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3935952
• LogD (pH = 7.4): 4.114903
• Log P: 4.632243
• 摩尔折射率: 132.5106 cm^3
• 极化性: 47.963093 Å^3
• 极化表面积: 48.11 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: 6
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.28
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6