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

• ChemBase编号: 517170
• 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)Cn1nc(c2nccnc2C)cc1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ccc(n1)c1nccnc1C
• InChI: InChI=1S/C18H17N7O/c1-12-17(20-9-8-19-12)14-7-10-25(22-14)11-16(26)21-18-13-5-3-4-6-15(13)24(2)23-18/h3-10H,11H2,1-2H3,(H,21,23,26)
• InChIKey: IQKBQVZEIPESOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.128931
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4695197
• LogD (pH = 7.4): 1.4694606
• Log P: 1.4695379
• 摩尔折射率: 119.5378 cm^3
• 极化性: 38.6254 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.91
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4