4-(4-benzyl-1H-pyrazol-5-yl)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 642041
• 分子式: C23H31N5
• 平均质量: 377.52574
• 单一同位素质量: 377.25794602
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(c2c(cn[nH]2)Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CN1CCC(CC1)c1[nH]ncc1Cc1ccccc1)C
• InChI: InChI=1S/C23H31N5/c1-4-28-18(3)22(17(2)26-28)16-27-12-10-20(11-13-27)23-21(15-24-25-23)14-19-8-6-5-7-9-19/h5-9,15,20H,4,10-14,16H2,1-3H3,(H,24,25)
• InChIKey: ZOKHFDALMFGZCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.066057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5880287
• LogD (pH = 7.4): 2.3206525
• Log P: 3.5394566
• 摩尔折射率: 128.1586 cm^3
• 极化性: 43.80113 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.33
• LOG S: -3.79
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6