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

• ChemBase编号: 375041
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c2nc(c(c(c2)c2ccc(NC(=O)C)cc2)C#N)N)c([nH]nc1C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)NC(=O)C)c1c(C)n[nH]c1C
• InChI: InChI=1S/C19H18N6O/c1-10-18(11(2)25-24-10)17-8-15(16(9-20)19(21)23-17)13-4-6-14(7-5-13)22-12(3)26/h4-8H,1-3H3,(H2,21,23)(H,22,26)(H,24,25)
• InChIKey: HOGIDXJYXGUHAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961643
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9287337
• LogD (pH = 7.4): 1.9303079
• Log P: 1.930328
• 摩尔折射率: 102.8286 cm^3
• 极化性: 39.53866 Å^3
• 极化表面积: 120.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.01
• LOG S: -4.56
• 极化表面积: 120.48 Å^2
• 可自由旋转的化学键: 3