N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-indazole-3-carboxamide

• ChemBase编号: 697946
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: c1(n[nH]c2c1cccc2)C(=O)Nc1ccc(c2nnc([nH]2)C)cc1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)Nc1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C17H14N6O/c1-10-18-16(23-20-10)11-6-8-12(9-7-11)19-17(24)15-13-4-2-3-5-14(13)21-22-15/h2-9H,1H3,(H,19,24)(H,21,22)(H,18,20,23)
• InChIKey: XBCKOIGMZRANTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-indazole-3-carboxamide
• 别名: N-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.75872
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8414475
• LogD (pH = 7.4): 1.8411131
• Log P: 1.8429561
• 摩尔折射率: 103.9479 cm^3
• 极化性: 35.231194 Å^3
• 极化表面积: 99.35 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: 4
• 质子供体: 3
• Log P: 2.27
• LOG S: -3.46
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 3