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

• ChemBase编号: 602103
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1c(nccn1)OC
• Canonical SMILES: COc1nccnc1c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C18H17N7O2/c1-24-14-6-4-3-5-13(14)17(23-24)22-15(26)11-25-10-12(9-21-25)16-18(27-2)20-8-7-19-16/h3-10H,11H2,1-2H3,(H,22,23,26)
• InChIKey: AJIXZFFSZXDUNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.12893
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3890784
• LogD (pH = 7.4): 1.3890263
• Log P: 1.3891037
• 摩尔折射率: 122.095 cm^3
• 极化性: 39.379147 Å^3
• 极化表面积: 99.75 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -3.01
• 极化表面积: 99.75 Å^2