N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 386620
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1nc(n2cnnc2)ccc1
• Canonical SMILES: CC(C(n1nccc1NC(=O)c1cccc(n1)n1cnnc1)C)C
• InChI: InChI=1S/C16H19N7O/c1-11(2)12(3)23-15(7-8-19-23)21-16(24)13-5-4-6-14(20-13)22-9-17-18-10-22/h4-12H,1-3H3,(H,21,24)
• InChIKey: KTTTUBKQXNUDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.64365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8083398
• LogD (pH = 7.4): 1.8085036
• Log P: 1.8085082
• 摩尔折射率: 113.8604 cm^3
• 极化性: 33.54763 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.19
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5