{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 834744
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(nc(c(c1)CNC(c1cn(nc1)C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNC(c1cnn(c1)C)C)C
• InChI: InChI=1S/C24H27N5/c1-17-10-11-18(2)23(12-17)29-16-22(24(27-29)20-8-6-5-7-9-20)13-25-19(3)21-14-26-28(4)15-21/h5-12,14-16,19,25H,13H2,1-4H3
• InChIKey: RFPJIRUZIYICDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[1-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4615002
• LogD (pH = 7.4): 4.143365
• Log P: 5.2462397
• 摩尔折射率: 130.4491 cm^3
• 极化性: 47.204693 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: 3.94
• LOG S: -6.25
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6