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

• ChemBase编号: 612883
• 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)c2cnccc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C21H22N4O/c1-15-6-8-16(9-7-15)19-13-23-24-20(19)18-5-3-11-25(14-18)21(26)17-4-2-10-22-12-17/h2,4,6-10,12-13,18H,3,5,11,14H2,1H3,(H,23,24)
• InChIKey: NNHHCWFODBVSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.72

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.406329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.66818
• LogD (pH = 7.4): 2.6731262
• Log P: 2.6731899
• 摩尔折射率: 103.279 cm^3
• 极化性: 39.873577 Å^3
• 极化表面积: 61.88 Å^2