N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 620102
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)N(Cc1cn(nc1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1ccncc1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C17H20N6O/c1-12(2)23-11-13(9-19-23)10-22(3)17(24)16-8-15(20-21-16)14-4-6-18-7-5-14/h4-9,11-12H,10H2,1-3H3,(H,20,21)
• InChIKey: GTMMEBFGKHJUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-3-(pyridin-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N-methyl-5-(pyridin-4-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-pyridin-4-yl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.308826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2275043
• LogD (pH = 7.4): 1.2312347
• Log P: 1.2365428
• 摩尔折射率: 103.7854 cm^3
• 极化性: 35.55246 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.41
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5