2-(1H-indazol-1-yl)-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 467175
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc2c1cccc2
• Canonical SMILES: O=C(Cn1ncc2c1cccc2)Nc1cc(nn1c1ccccn1)C
• InChI: InChI=1S/C18H16N6O/c1-13-10-17(24(22-13)16-8-4-5-9-19-16)21-18(25)12-23-15-7-3-2-6-14(15)11-20-23/h2-11H,12H2,1H3,(H,21,25)
• InChIKey: MHRCYQCMDACMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-indazol-1-yl)-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(indazol-1-yl)-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-(1H-indazol-1-yl)-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.6293545
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0153086
• LogD (pH = 7.4): 2.0155284
• Log P: 2.0155337
• 摩尔折射率: 106.0141 cm^3
• 极化性: 36.38462 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 2.56
• LOG S: -3.21
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4