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

• ChemBase编号: 788918
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1cc(c2c(n(nc2)C)C)on1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1noc(c1)c1cnn(c1C)C)C)CC
• InChI: InChI=1S/C18H24N6O2/c1-6-13(7-2)24-17(8-11(3)21-24)20-18(25)15-9-16(26-22-15)14-10-19-23(5)12(14)4/h8-10,13H,6-7H2,1-5H3,(H,20,25)
• InChIKey: XSKLADIJCOEMRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.667084
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.476492
• LogD (pH = 7.4): 2.4768922
• Log P: 2.4771233
• 摩尔折射率: 122.6919 cm^3
• 极化性: 37.938393 Å^3
• 极化表面积: 90.77 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: 1
• Log P: 2.08
• LOG S: -3.57
• 极化表面积: 90.77 Å^2
• 可自由旋转的化学键: 6