N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]acetamide

• ChemBase编号: 742122
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: n1(c(NC(=O)Cc2nc(n[nH]2)c2ccncc2)ccn1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H21N7O/c1-11(2)12(3)24-15(6-9-19-24)21-16(25)10-14-20-17(23-22-14)13-4-7-18-8-5-13/h4-9,11-12H,10H2,1-3H3,(H,21,25)(H,20,22,23)
• InChIKey: AVGNOZHCSJAMQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.090502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.239516
• LogD (pH = 7.4): 2.1637142
• Log P: 2.2418513
• 摩尔折射率: 117.5555 cm^3
• 极化性: 36.05108 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.78
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6