2-({4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 675808
• 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(Cc2ncccc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24N4/c1-16-6-2-3-8-19(16)20-14-23-24-21(20)17-9-12-25(13-10-17)15-18-7-4-5-11-22-18/h2-8,11,14,17H,9-10,12-13,15H2,1H3,(H,23,24)
• InChIKey: FRLCHTGGRREYTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0418006
• LogD (pH = 7.4): 2.780713
• Log P: 3.3565094
• 摩尔折射率: 102.5265 cm^3
• 极化性: 40.389755 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