5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}-2-(1H-pyrazol-3-yl)pyridine

• ChemBase编号: 679768
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1ccc(nc1)c1n[nH]cc1
• InChI: InChI=1S/C19H22N6O/c26-19(15-5-6-17(20-14-15)18-7-10-21-23-18)25-12-2-1-4-16(25)8-13-24-11-3-9-22-24/h3,5-7,9-11,14,16H,1-2,4,8,12-13H2,(H,21,23)
• InChIKey: OWXWGOYTCNVZNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.916387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.976194
• LogD (pH = 7.4): 1.9763476
• Log P: 1.9763497
• 摩尔折射率: 110.5225 cm^3
• 极化性: 38.593746 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.52
• LOG S: -2.2
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5