N-(1H-indol-3-yl)-1H-indazole-3-carboxamide

• ChemBase编号: 398306
• 分子式: C16H12N4O
• 平均质量: 276.29268
• 单一同位素质量: 276.10111102
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1c2c([nH]c1)cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)Nc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H12N4O/c21-16(15-11-6-2-4-8-13(11)19-20-15)18-14-9-17-12-7-3-1-5-10(12)14/h1-9,17H,(H,18,21)(H,19,20)
• InChIKey: UZURVQYOGYZYQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-3-yl)-1H-indazole-3-carboxamide
• IUPAC传统名: N-(1H-indol-3-yl)-1H-indazole-3-carboxamide
• 别名: N-1H-indol-3-yl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.830048
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.8727849
• LogD (pH = 7.4): 2.871234
• Log P: 2.8728049
• 摩尔折射率: 82.3211 cm^3
• 极化性: 32.525753 Å^3
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.88
• 极化表面积: 73.57 Å^2
• 可自由旋转的化学键: 2