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

• ChemBase编号: 541822
• 分子式: C24H27N5O
• 平均质量: 401.50408
• 单一同位素质量: 401.22156051
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccc(cc1)Oc1ccccc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C24H27N5O/c1-27(14-13-19-15-25-28(2)16-19)17-21-18-29(3)26-24(21)20-9-11-23(12-10-20)30-22-7-5-4-6-8-22/h4-12,15-16,18H,13-14,17H2,1-3H3
• InChIKey: CHNSOIQQYNXGPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0782548
• LogD (pH = 7.4): 2.6332347
• Log P: 4.3168597
• 摩尔折射率: 142.7801 cm^3
• 极化性: 47.19006 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: 3.97
• LOG S: -4.97
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8