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

• ChemBase编号: 422580
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2ccncc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H22N4O/c1-15-4-2-3-5-18(15)19-14-23-24-20(19)16-8-12-25(13-9-16)21(26)17-6-10-22-11-7-17/h2-7,10-11,14,16H,8-9,12-13H2,1H3,(H,23,24)
• InChIKey: QOLPOSXKGBNAJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.628695
• LogD (pH = 7.4): 2.631596
• Log P: 2.631633
• 摩尔折射率: 103.3778 cm^3
• 极化性: 39.873863 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3