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

• ChemBase编号: 414442
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1noc(c1)C(C)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C15H22N4O2/c1-9(2)14-7-13(18-21-14)15(20)16-11(4)8-19-12(5)6-10(3)17-19/h6-7,9,11H,8H2,1-5H3,(H,16,20)
• InChIKey: HFMZVYFXXYCIPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-5-isopropyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.502818
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8591398
• LogD (pH = 7.4): 1.8620614
• Log P: 1.8621019
• 摩尔折射率: 92.4008 cm^3
• 极化性: 30.085117 Å^3
• 极化表面积: 72.95 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: 1.59
• LOG S: -2.68
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 5