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

• ChemBase编号: 642450
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(Cc2nc[nH]c2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C19H23N5/c1-14-4-6-15(7-5-14)18-10-22-23-19(18)16-3-2-8-24(11-16)12-17-9-20-13-21-17/h4-7,9-10,13,16H,2-3,8,11-12H2,1H3,(H,20,21)(H,22,23)
• InChIKey: QTIJYSWAWVLTLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896551
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0012602914
• LogD (pH = 7.4): 1.6346625
• Log P: 2.4972684
• 摩尔折射率: 97.5394 cm^3
• 极化性: 38.060707 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: 2.39
• LOG S: -2.58
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 4