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

• ChemBase编号: 416507
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(c2cn(nc2)C)cc1
• Canonical SMILES: Cn1ncc(c1)c1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C20H24N6O/c1-24-15-17(14-23-24)19-7-6-16(13-21-19)20(27)26-11-3-2-5-18(26)8-12-25-10-4-9-22-25/h4,6-7,9-10,13-15,18H,2-3,5,8,11-12H2,1H3
• InChIKey: UZVZRZQOBNVHKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7137718
• LogD (pH = 7.4): 1.7141703
• Log P: 1.7141755
• 摩尔折射率: 126.1105 cm^3
• 极化性: 40.35233 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5