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

• ChemBase编号: 516073
• 分子式: C20H25N5
• 平均质量: 335.446
• 单一同位素质量: 335.21099583
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cn(nc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H25N5/c1-15-4-3-5-18(10-15)19-12-21-23-20(19)17-6-8-25(9-7-17)14-16-11-22-24(2)13-16/h3-5,10-13,17H,6-9,14H2,1-2H3,(H,21,23)
• InChIKey: KMGKGRQUMIWDAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.456896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.060368367
• LogD (pH = 7.4): 1.8147811
• Log P: 2.92057
• 摩尔折射率: 114.109 cm^3
• 极化性: 39.817215 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.03
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4