4-(4-benzyl-1H-pyrazol-5-yl)-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperidine

• ChemBase编号: 465673
• 分子式: C22H29N5
• 平均质量: 363.49916
• 单一同位素质量: 363.24229595
• SMILES: c1([nH]c(nc1C)CC)CN1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C22H29N5/c1-3-21-24-16(2)20(25-21)15-27-11-9-18(10-12-27)22-19(14-23-26-22)13-17-7-5-4-6-8-17/h4-8,14,18H,3,9-13,15H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: PNDRKZAUNWUSOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.366646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15551236
• LogD (pH = 7.4): 2.3523407
• Log P: 3.1803591
• 摩尔折射率: 111.2568 cm^3
• 极化性: 42.051304 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.83
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6