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

• ChemBase编号: 632816
• 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)CNCCc1nccnc1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCc1cnccn1)c1ccc(cc1)C
• InChI: InChI=1S/C24H25N5/c1-18-6-8-23(9-7-18)29-17-21(15-25-11-10-22-16-26-12-13-27-22)24(28-29)20-5-3-4-19(2)14-20/h3-9,12-14,16-17,25H,10-11,15H2,1-2H3
• InChIKey: JJPYETARGOXYNX-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}[2-(pyrazin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[2-(pyrazin-2-yl)ethyl]amine
• 别名: N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(2-pyrazinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1569347
• LogD (pH = 7.4): 2.4326496
• Log P: 4.2849445
• 摩尔折射率: 116.9903 cm^3
• 极化性: 46.768513 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -5.7
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7