N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(4-methyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 713872
• 分子式: C15H16N6O
• 平均质量: 296.32714
• 单一同位素质量: 296.13855916
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1cnc(c1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1cnc(c1)C
• InChI: InChI=1S/C15H16N6O/c1-11-7-14(21(19-11)13-5-3-4-6-16-13)18-15(22)9-20-8-12(2)17-10-20/h3-8,10H,9H2,1-2H3,(H,18,22)
• InChIKey: GXTHBEJVHBNTGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-(4-methyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-(4-methylimidazol-1-yl)acetamide
• 别名: 2-(4-methyl-1H-imidazol-1-yl)-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.661414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0044445735
• LogD (pH = 7.4): 0.75014037
• Log P: 0.805372
• 摩尔折射率: 83.226 cm^3
• 极化性: 30.672289 Å^3
• 极化表面积: 77.63 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: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.41
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4