1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile

• ChemBase编号: 766125
• 分子式: C24H26N4
• 平均质量: 370.49004
• 单一同位素质量: 370.21574685
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26N4/c1-18-6-8-23(9-7-18)28-17-22(16-27-12-10-20(15-25)11-13-27)24(26-28)21-5-3-4-19(2)14-21/h3-9,14,17,20H,10-13,16H2,1-2H3
• InChIKey: MSSQLPLRTTUHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• IUPAC传统名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• 别名: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6833792
• LogD (pH = 7.4): 4.4516993
• Log P: 5.191439
• 摩尔折射率: 115.1702 cm^3
• 极化性: 45.52691 Å^3
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.3
• LOG S: -4.83
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 4