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

• ChemBase编号: 576864
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2ccncc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccncc1
• InChI: InChI=1S/C21H22N4O/c1-15-4-6-16(7-5-15)19-13-23-24-20(19)18-3-2-12-25(14-18)21(26)17-8-10-22-11-9-17/h4-11,13,18H,2-3,12,14H2,1H3,(H,23,24)
• InChIKey: JRIRPAHWXFLPHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.670259
• LogD (pH = 7.4): 2.6731527
• Log P: 2.6731899
• 摩尔折射率: 103.279 cm^3
• 极化性: 39.872925 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: 2.25
• LOG S: -3.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3