1-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 630339
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NC(c1onc(c1)CC)C
• Canonical SMILES: CCc1noc(c1)C(NC(=O)c1cc(nn1CC)C(C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-6-12-8-15(22-19-12)11(5)17-16(21)14-9-13(10(3)4)18-20(14)7-2/h8-11H,6-7H2,1-5H3,(H,17,21)
• InChIKey: UFHLSTGKVIUNCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]-5-isopropylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-[1-(3-ethylisoxazol-5-yl)ethyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.197529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3845503
• LogD (pH = 7.4): 2.3846233
• Log P: 2.3846242
• 摩尔折射率: 96.9248 cm^3
• 极化性: 31.909784 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.4
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6