3-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 556065
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1noc(c1)CC(C)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1noc(c1)CC(C)C)C
• InChI: InChI=1S/C16H24N4O2/c1-5-6-20-10-15(12(4)18-20)16(21)17-9-13-8-14(22-19-13)7-11(2)3/h8,10-11H,5-7,9H2,1-4H3,(H,17,21)
• InChIKey: JKLOITZAHHJQCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-{[5-(2-methylpropyl)-1,2-oxazol-3-yl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: N-[(5-isobutyl-3-isoxazolyl)methyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.220686
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1101482
• LogD (pH = 7.4): 2.1102824
• Log P: 2.1102846
• 摩尔折射率: 97.1563 cm^3
• 极化性: 31.911373 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.62
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 7