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

• ChemBase编号: 506496
• 分子式: C19H26N6O2
• 平均质量: 370.44874
• 单一同位素质量: 370.2117241
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cnc(NCCC(=O)N)cc1
• Canonical SMILES: NC(=O)CCNc1ccc(cn1)C(=O)N1CCCCC1CCn1cccn1
• InChI: InChI=1S/C19H26N6O2/c20-17(26)7-10-21-18-6-5-15(14-22-18)19(27)25-12-2-1-4-16(25)8-13-24-11-3-9-23-24/h3,5-6,9,11,14,16H,1-2,4,7-8,10,12-13H2,(H2,20,26)(H,21,22)
• InChIKey: OVVKHTCITTYMFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propanamide
• IUPAC传统名: 3-[(5-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-yl)amino]propanamide
• 别名: N~3~-[5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}carbonyl)pyridin-2-yl]-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 15.4631405
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.10136386
• LogD (pH = 7.4): 0.22665241
• Log P: 0.22852877
• 摩尔折射率: 115.5564 cm^3
• 极化性: 38.72926 Å^3
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.2
• LOG S: -3.04
• 极化表面积: 106.14 Å^2
• 可自由旋转的化学键: 8