N-(1-methyl-1H-indazol-5-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 734065
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: C(=O)(N1CC(c2nnc[nH]2)CCC1)Nc1cc2c(n(nc2)C)cc1
• Canonical SMILES: O=C(N1CCCC(C1)c1nnc[nH]1)Nc1ccc2c(c1)cnn2C
• InChI: InChI=1S/C16H19N7O/c1-22-14-5-4-13(7-12(14)8-19-22)20-16(24)23-6-2-3-11(9-23)15-17-10-18-21-15/h4-5,7-8,10-11H,2-3,6,9H2,1H3,(H,20,24)(H,17,18,21)
• InChIKey: GYOXTAPIWXDBEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-5-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(1-methylindazol-5-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: N-(1-methyl-1H-indazol-5-yl)-3-(4H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24100736
• LogD (pH = 7.4): 0.2399034
• Log P: 0.2412534
• 摩尔折射率: 103.8761 cm^3
• 极化性: 34.58427 Å^3
• 极化表面积: 91.73 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: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.06
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 2