N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-indazole-3-carboxamide

• ChemBase编号: 856439
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1ccc(n2nc(cc2C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)NC(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N5O/c1-12-11-13(2)24(23-12)15-9-7-14(8-10-15)20-19(25)18-16-5-3-4-6-17(16)21-22-18/h3-11H,1-2H3,(H,20,25)(H,21,22)
• InChIKey: WMURSDMULYJTEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1H-indazole-3-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.832706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1894586
• LogD (pH = 7.4): 3.189215
• Log P: 3.1907928
• 摩尔折射率: 99.3375 cm^3
• 极化性: 37.88533 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.73
• LOG S: -4.8
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3