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

• ChemBase编号: 483247
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN(CCc1cnn(c1)C)C)c1ccccc1
• InChI: InChI=1S/C24H27N5O/c1-27(13-12-19-15-25-28(2)16-19)17-21-18-29(22-9-5-4-6-10-22)26-24(21)20-8-7-11-23(14-20)30-3/h4-11,14-16,18H,12-13,17H2,1-3H3
• InChIKey: ZEGHSIWIFGLNFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0989685
• LogD (pH = 7.4): 2.6760066
• Log P: 4.3168597
• 摩尔折射率: 132.4608 cm^3
• 极化性: 47.91731 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 3.8
• LOG S: -5.08
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7