N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 568845
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(cc(no1)CC(C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1onc(c1)CC(C)C
• InChI: InChI=1S/C14H20N4O3/c1-9(2)4-10-6-13(21-18-10)14(19)15-7-11-5-12(8-20-3)17-16-11/h5-6,9H,4,7-8H2,1-3H3,(H,15,19)(H,16,17)
• InChIKey: DXAJJFQSPWIFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.176747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8014695
• LogD (pH = 7.4): 0.80144286
• Log P: 0.8015093
• 摩尔折射率: 78.943 cm^3
• 极化性: 29.127813 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 0.32
• LOG S: -2.91
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 7