2-{3-[3-(3-cyano-6-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide

• ChemBase编号: 700349
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: n1n(CC(=O)N(C)C)ccc1c1cc(c2nc(ccc2C#N)C)ccc1
• Canonical SMILES: N#Cc1ccc(nc1c1cccc(c1)c1ccn(n1)CC(=O)N(C)C)C
• InChI: InChI=1S/C20H19N5O/c1-14-7-8-17(12-21)20(22-14)16-6-4-5-15(11-16)18-9-10-25(23-18)13-19(26)24(2)3/h4-11H,13H2,1-3H3
• InChIKey: GLHFGOKFKHONSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(3-cyano-6-methylpyridin-2-yl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide
• IUPAC传统名: 2-{3-[3-(3-cyano-6-methylpyridin-2-yl)phenyl]pyrazol-1-yl}-N,N-dimethylacetamide
• 别名: 2-{3-[3-(3-cyano-6-methyl-2-pyridinyl)phenyl]-1H-pyrazol-1-yl}-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.355275
• LogD (pH = 7.4): 2.3554418
• Log P: 2.355444
• 摩尔折射率: 110.3462 cm^3
• 极化性: 40.353107 Å^3
• 极化表面积: 74.81 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: 0
• Log P: 2.62
• LOG S: -4.22
• 极化表面积: 74.81 Å^2
• 可自由旋转的化学键: 4