[3-(1H-imidazol-1-yl)propyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 707123
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1n(cc(c1c1cc(ccc1)C)CNCCCn1cncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCCn1cncc1)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N5/c1-19-7-9-23(10-8-19)29-17-22(16-25-11-4-13-28-14-12-26-18-28)24(27-29)21-6-3-5-20(2)15-21/h3,5-10,12,14-15,17-18,25H,4,11,13,16H2,1-2H3
• InChIKey: RLEAOZYUQHGJPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl]({[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 3-(1H-imidazol-1-yl)-N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-propanamine

理论计算性质

Provided by Chembridge

• Log P: 4.6
• LOG S: -6.33
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 119.3202 cm^3
• 极化性: 47.214355 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.92459154
• LogD (pH = 7.4): 2.4019132
• Log P: 4.6442184