4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 478078
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ccncc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4/c1-16-3-2-4-19(13-16)20-14-23-24-21(20)18-7-11-25(12-8-18)15-17-5-9-22-10-6-17/h2-6,9-10,13-14,18H,7-8,11-12,15H2,1H3,(H,23,24)
• InChIKey: QUZBWRIPHKBIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 4-({4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 4-({4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.456897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24835739
• LogD (pH = 7.4): 1.9565227
• Log P: 3.2750375
• 摩尔折射率: 103.0487 cm^3
• 极化性: 40.388798 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.86
• LOG S: -1.76
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4