3-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]pyridine

• ChemBase编号: 658846
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c1(C(=O)N2C(c3cnccc3)CCCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(N1CCCCC1c1cccnc1)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H20N4O/c22-17(15-10-14(19-20-15)12-6-7-12)21-9-2-1-5-16(21)13-4-3-8-18-11-13/h3-4,8,10-12,16H,1-2,5-7,9H2,(H,19,20)
• InChIKey: SBQUJDCKKZNRQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678467
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.754821
• LogD (pH = 7.4): 1.8203442
• Log P: 1.8235236
• 摩尔折射率: 84.7533 cm^3
• 极化性: 31.865465 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: 1.93
• LOG S: -1.71
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3