1-[(4-methyl-1H-imidazol-2-yl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 648361
• 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(Cc2nc(c[nH]2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C20H25N5/c1-14-5-7-16(8-6-14)18-11-22-24-20(18)17-4-3-9-25(12-17)13-19-21-10-15(2)23-19/h5-8,10-11,17H,3-4,9,12-13H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: DJSRSKPXGYRURV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.877943
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.38412327
• LogD (pH = 7.4): 2.0812447
• Log P: 2.6203332
• 摩尔折射率: 101.9801 cm^3
• 极化性: 39.828873 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 3.39
• LOG S: -3.53
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4