5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 428890
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: c1(c2cc(no2)C(=O)NCc2n(nc(c2)C)C)c(n(nc1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1noc(c1)c1cnn(c1C)C)C
• InChI: InChI=1S/C15H18N6O2/c1-9-5-11(21(4)18-9)7-16-15(22)13-6-14(23-19-13)12-8-17-20(3)10(12)2/h5-6,8H,7H2,1-4H3,(H,16,22)
• InChIKey: RWGCAHNYCYNFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-5-(1,5-dimethylpyrazol-4-yl)-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.688089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19537473
• LogD (pH = 7.4): 0.19629647
• Log P: 0.19631024
• 摩尔折射率: 108.1549 cm^3
• 极化性: 32.244743 Å^3
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.57
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 4