[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 647828
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCc1nn(c(c1)C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCc1cc(n(n1)C)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N5/c1-17-8-10-23(11-9-17)29-16-21(14-25-15-22-13-19(3)28(4)26-22)24(27-29)20-7-5-6-18(2)12-20/h5-13,16,25H,14-15H2,1-4H3
• InChIKey: VAXRQBPOBMQTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-3-yl)methyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(1,5-dimethylpyrazol-3-yl)methyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-3-yl)-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.996925
• LogD (pH = 7.4): 4.6711936
• Log P: 5.110698
• 摩尔折射率: 130.6578 cm^3
• 极化性: 47.121723 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.74
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6