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

• ChemBase编号: 478853
• 分子式: C25H29N5
• 平均质量: 399.53126
• 单一同位素质量: 399.24229595
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C25H29N5/c1-19-8-10-24(11-9-19)30-18-23(25(27-30)22-7-5-6-20(2)14-22)17-28(3)13-12-21-15-26-29(4)16-21/h5-11,14-16,18H,12-13,17H2,1-4H3
• InChIKey: KDCUBXIYTMXCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-methyl-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-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): 2.2832823
• LogD (pH = 7.4): 3.8601198
• Log P: 5.501374
• 摩尔折射率: 136.08 cm^3
• 极化性: 48.97213 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.81
• LOG S: -6.51
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7