{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[(4,6-dimethylpyrimidin-2-yl)methyl]amine

• ChemBase编号: 838603
• 分子式: C25H27N5
• 平均质量: 397.51538
• 单一同位素质量: 397.22664589
• SMILES: n1(nc(c(c1)CNCc1nc(cc(n1)C)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1nc(c(c1)CNCc1nc(C)cc(n1)C)c1ccccc1)C
• InChI: InChI=1S/C25H27N5/c1-17-10-11-18(2)23(12-17)30-16-22(25(29-30)21-8-6-5-7-9-21)14-26-15-24-27-19(3)13-20(4)28-24/h5-13,16,26H,14-15H2,1-4H3
• InChIKey: OCNQUNPXNMOLFO-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}[(4,6-dimethylpyrimidin-2-yl)methyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[(4,6-dimethylpyrimidin-2-yl)methyl]amine
• 别名: 1-[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.982573
• LogD (pH = 7.4): 5.1241155
• Log P: 5.202411
• 摩尔折射率: 122.4849 cm^3
• 极化性: 48.53537 Å^3
• 极化表面积: 55.63 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: 4.06
• LOG S: -6.55
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6