2-{2-[1-(3-propyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]ethyl}pyridine

• ChemBase编号: 640969
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2C(CCc3ncccc3)CCCC2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H26N4O/c1-2-7-16-14-18(22-21-16)19(24)23-13-6-4-9-17(23)11-10-15-8-3-5-12-20-15/h3,5,8,12,14,17H,2,4,6-7,9-11,13H2,1H3,(H,21,22)
• InChIKey: NFDHPOJTSUOQFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.765232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7484841
• LogD (pH = 7.4): 2.793521
• Log P: 2.7959778
• 摩尔折射率: 95.5142 cm^3
• 极化性: 36.27614 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.89
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6