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

• ChemBase编号: 766473
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(nc(c(c1)CNCc1c(n(nc1)C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CNCc1cnn(c1C)C)c1ccccc1)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)14-25-13-21-15-26-28(4)19(21)3/h5-12,15-16,25H,13-14H2,1-4H3
• InChIKey: NAFYKVZVAMWGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[(1,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(1,5-dimethyl-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): 2.2518632
• LogD (pH = 7.4): 3.9367273
• Log P: 5.0292263
• 摩尔折射率: 131.18 cm^3
• 极化性: 47.122086 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: 3.85
• LOG S: -6.43
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6