5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 832733
• 分子式: C14H16N6O2
• 平均质量: 300.31584
• 单一同位素质量: 300.13347378
• SMILES: n1(nc(cc1C)C)Cc1cc(n[nH]1)C(=O)NCc1nocc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1[nH]nc(c1)C(=O)NCc1nocc1
• InChI: InChI=1S/C14H16N6O2/c1-9-5-10(2)20(18-9)8-12-6-13(17-16-12)14(21)15-7-11-3-4-22-19-11/h3-6H,7-8H2,1-2H3,(H,15,21)(H,16,17)
• InChIKey: SLIPPZXHLQLYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(3-isoxazolylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.222177
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30786252
• LogD (pH = 7.4): 0.25199464
• Log P: 0.3113527
• 摩尔折射率: 92.0156 cm^3
• 极化性: 29.175323 Å^3
• 极化表面积: 101.63 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: 6
• 质子供体: 2
• Log P: 0.2
• LOG S: -4.46
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5