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

• ChemBase编号: 863723
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NC(c1nncn1C)C
• InChI: InChI=1S/C14H16N6O/c1-8-4-5-11-10(6-8)12(18-17-11)14(21)16-9(2)13-19-15-7-20(13)3/h4-7,9H,1-3H3,(H,16,21)(H,17,18)
• InChIKey: ZUDGLNPHAPHEIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.407015
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.78088295
• LogD (pH = 7.4): 0.77690446
• Log P: 0.78105396
• 摩尔折射率: 81.2186 cm^3
• 极化性: 30.221666 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 0.38
• LOG S: -1.6
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3