N-{4-[2-amino-3-cyano-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenyl}acetamide

• ChemBase编号: 740761
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1ccc(NC(=O)C)cc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)NC(=O)C)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C21H22N6O/c1-5-27-13(3)20(12(2)26-27)19-10-17(18(11-22)21(23)25-19)15-6-8-16(9-7-15)24-14(4)28/h6-10H,5H2,1-4H3,(H2,23,25)(H,24,28)
• InChIKey: UTRCORQQZAOZHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[2-amino-3-cyano-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenyl}acetamide
• IUPAC传统名: N-{4-[2-amino-3-cyano-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyridin-4-yl]phenyl}acetamide
• 别名: N-{4-[2-amino-3-cyano-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridin-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.190637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4096892
• LogD (pH = 7.4): 2.4107978
• Log P: 2.4108121
• 摩尔折射率: 122.7932 cm^3
• 极化性: 43.1467 Å^3
• 极化表面积: 109.62 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: 2
• Log P: 3.39
• LOG S: -5.09
• 极化表面积: 109.62 Å^2
• 可自由旋转的化学键: 4