N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide

• ChemBase编号: 681674
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(C)nc(c1)CN(C(=O)Cn1[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C18H20N4O2/c1-12-8-13(2)19-14(9-12)10-21(3)17(23)11-22-18(24)15-6-4-5-7-16(15)20-22/h4-9,20H,10-11H2,1-3H3
• InChIKey: XEVMYYMUDDAYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(3-oxo-2,3-dihydro-1H-indazol-2-yl)acetamide
• IUPAC传统名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(3-oxo-1H-indazol-2-yl)acetamide
• 别名: N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-2-(3-oxo-1,3-dihydro-2H-indazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 10.049459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8206817
• LogD (pH = 7.4): 2.1699934
• Log P: 2.1779764
• 摩尔折射率: 92.9221 cm^3
• 极化性: 34.37029 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 1.33
• LOG S: -1.4
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4