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

• ChemBase编号: 451410
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1n(c(c(c1C)CCNC(=O)c1noc(c1)C(C)C)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)c1noc(c1)C(C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-6-20-12(5)13(11(4)18-20)7-8-17-16(21)14-9-15(10(2)3)22-19-14/h9-10H,6-8H2,1-5H3,(H,17,21)
• InChIKey: PAVBPWIPVQUWNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.399059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0114126
• LogD (pH = 7.4): 2.013715
• Log P: 2.0137482
• 摩尔折射率: 98.0092 cm^3
• 极化性: 31.839388 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: 1.48
• LOG S: -2.68
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6