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

• ChemBase编号: 465624
• 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)CNCCCn1nccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CNCCCn1cccn1)c1ccc(cc1)C
• InChI: InChI=1S/C24H27N5/c1-19-8-10-23(11-9-19)29-18-22(17-25-12-4-14-28-15-5-13-26-28)24(27-29)21-7-3-6-20(2)16-21/h3,5-11,13,15-16,18,25H,4,12,14,17H2,1-2H3
• InChIKey: WTEOAHRLJGTWRZ-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}[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: {[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[3-(pyrazol-1-yl)propyl]amine
• 别名: N-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-(1H-pyrazol-1-yl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7802272
• LogD (pH = 7.4): 2.795513
• Log P: 4.966872
• 摩尔折射率: 130.3721 cm^3
• 极化性: 47.208138 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.96
• LOG S: -6.59
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 8