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

• ChemBase编号: 493800
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: n1(nc(c(c1)CNC(c1ncncc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CNC(c1ccncn1)C)C
• InChI: InChI=1S/C24H25N5/c1-17-9-10-18(2)23(13-17)29-15-21(24(28-29)20-7-5-4-6-8-20)14-26-19(3)22-11-12-25-16-27-22/h4-13,15-16,19,26H,14H2,1-3H3
• InChIKey: VQHHTBWGIRLLGR-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-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0722113
• LogD (pH = 7.4): 4.727559
• Log P: 5.1285305
• 摩尔折射率: 117.7629 cm^3
• 极化性: 46.85119 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: 3.37
• LOG S: -5.57
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6