3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine

• ChemBase编号: 313811
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)CC)CCC1)c1c(nccc1)NC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccnc1NC
• InChI: InChI=1S/C17H23N5O/c1-3-12-10-20-21-15(12)13-6-5-9-22(11-13)17(23)14-7-4-8-19-16(14)18-2/h4,7-8,10,13H,3,5-6,9,11H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: IRXNYPNNICPPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• IUPAC传统名: 3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-N-methylpyridin-2-amine
• 别名: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-N-methylpyridin-2-amine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9705677
• LogD (pH = 7.4): 2.1841595
• Log P: 2.187769
• 摩尔折射率: 93.2511 cm^3
• 极化性: 33.73618 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.52
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4