1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 765874
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2cn(nc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H25N5/c1-15-5-7-17(8-6-15)19-11-21-23-20(19)18-4-3-9-25(14-18)13-16-10-22-24(2)12-16/h5-8,10-12,18H,3-4,9,13-14H2,1-2H3,(H,21,23)
• InChIKey: FBPQQVGUCWEJAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.457664
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.1644492
• LogD (pH = 7.4): 1.4873557
• Log P: 2.9621267
• 摩尔折射率: 114.0102 cm^3
• 极化性: 39.81596 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -2.96
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4