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

• ChemBase编号: 780772
• 分子式: C21H21ClN4O
• 平均质量: 380.87064
• 单一同位素质量: 380.14038899
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cc(Cl)cnc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cncc(c1)Cl
• InChI: InChI=1S/C21H21ClN4O/c1-14-4-6-15(7-5-14)19-12-24-25-20(19)16-3-2-8-26(13-16)21(27)17-9-18(22)11-23-10-17/h4-7,9-12,16H,2-3,8,13H2,1H3,(H,24,25)
• InChIKey: TXDQUTHQOSWTAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 3-chloro-5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 3-chloro-5-({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): 3.2770908
• LogD (pH = 7.4): 3.2772326
• Log P: 3.2772346
• 摩尔折射率: 108.0838 cm^3
• 极化性: 41.735054 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: 3.39
• LOG S: -4.87
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3