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

• ChemBase编号: 559541
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)Cc1ncccc1
• Canonical SMILES: O=C(Nc1cc(nn1Cc1cccc(c1)C)C)Cc1ccccn1
• InChI: InChI=1S/C19H20N4O/c1-14-6-5-7-16(10-14)13-23-18(11-15(2)22-23)21-19(24)12-17-8-3-4-9-20-17/h3-11H,12-13H2,1-2H3,(H,21,24)
• InChIKey: LVZSAINCRCPSRC-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-2-yl)acetamide
• IUPAC传统名: N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}-2-(pyridin-2-yl)acetamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-pyridin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 13.353459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0720813
• LogD (pH = 7.4): 3.0995274
• Log P: 3.0998898
• 摩尔折射率: 105.516 cm^3
• 极化性: 35.591183 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.17
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5