N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridin-2-yl}acetamide

• ChemBase编号: 742780
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c2c(ccc(c2)C)c2cnc(NC(=O)C)cc2)nc(cc1C)C
• Canonical SMILES: CC(=O)Nc1ccc(cn1)c1ccc(cc1n1nc(cc1C)C)C
• InChI: InChI=1S/C19H20N4O/c1-12-5-7-17(16-6-8-19(20-11-16)21-15(4)24)18(9-12)23-14(3)10-13(2)22-23/h5-11H,1-4H3,(H,20,21,24)
• InChIKey: ZZXGPKXMPUFRAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridin-2-yl}acetamide
• IUPAC传统名: N-{5-[2-(3,5-dimethylpyrazol-1-yl)-4-methylphenyl]pyridin-2-yl}acetamide
• 别名: N-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-4-methylphenyl]pyridin-2-yl}acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.64

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.161368
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1594367
• LogD (pH = 7.4): 3.1650586
• Log P: 3.165138
• 摩尔折射率: 97.3579 cm^3
• 极化性: 37.665024 Å^3
• 极化表面积: 59.81 Å^2