{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine

• ChemBase编号: 493284
• 分子式: C24H25N5
• 平均质量: 383.4888
• 单一同位素质量: 383.21099583
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCc1ncc(nc1)C)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCc1ncc(nc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H25N5/c1-17-7-9-23(10-8-17)29-16-21(13-25-14-22-15-26-19(3)12-27-22)24(28-29)20-6-4-5-18(2)11-20/h4-12,15-16,25H,13-14H2,1-3H3
• InChIKey: IDNUGYGKEDZFAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2323842
• LogD (pH = 7.4): 3.8450825
• Log P: 4.1793017
• 摩尔折射率: 116.8824 cm^3
• 极化性: 46.76635 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -6.38
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6