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

• ChemBase编号: 859390
• 分子式: C17H15N7O
• 平均质量: 333.3473
• 单一同位素质量: 333.13380814
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c1)c1ncccn1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1ncccn1
• InChI: InChI=1S/C17H15N7O/c1-23-14-6-3-2-5-13(14)17(22-23)21-15(25)11-24-10-12(9-20-24)16-18-7-4-8-19-16/h2-10H,11H2,1H3,(H,21,22,25)
• InChIKey: ZNTIHJGUVHOCAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.12893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8194923
• LogD (pH = 7.4): 1.8194461
• Log P: 1.8195246
• 摩尔折射率: 126.9433 cm^3
• 极化性: 36.18202 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: 0.97
• LOG S: -2.46
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4