2-[4-(4-aminopyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

• ChemBase编号: 459323
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1c(N)ccnc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1cnccc1N
• InChI: InChI=1S/C18H17N7O/c1-24-16-5-3-2-4-13(16)18(23-24)22-17(26)11-25-10-12(8-21-25)14-9-20-7-6-15(14)19/h2-10H,11H2,1H3,(H2,19,20)(H,22,23,26)
• InChIKey: RIYLOOXSPSSUOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-aminopyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide
• IUPAC传统名: 2-[4-(4-aminopyridin-3-yl)pyrazol-1-yl]-N-(1-methylindazol-3-yl)acetamide
• 别名: 2-[4-(4-aminopyridin-3-yl)-1H-pyrazol-1-yl]-N-(1-methyl-1H-indazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.129852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.025982575
• LogD (pH = 7.4): 0.20034221
• Log P: 0.95521355
• 摩尔折射率: 122.5476 cm^3
• 极化性: 38.882343 Å^3
• 极化表面积: 103.65 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: 1.39
• LOG S: -2.92
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 4