N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(pyridin-3-yloxy)acetamide

• ChemBase编号: 391515
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)COc1cnccc1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)COc1cccnc1
• InChI: InChI=1S/C19H20N4O2/c1-14-5-3-6-16(9-14)12-23-18(10-15(2)22-23)21-19(24)13-25-17-7-4-8-20-11-17/h3-11H,12-13H2,1-2H3,(H,21,24)
• InChIKey: JQGHVGFJMNUOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}-2-(pyridin-3-yloxy)acetamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2-(pyridin-3-yloxy)acetamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-(pyridin-3-yloxy)acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.439812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3303893
• LogD (pH = 7.4): 2.395684
• Log P: 2.396603
• 摩尔折射率: 107.1282 cm^3
• 极化性: 36.271248 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.99
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6