N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 750846
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: n1c(onc1COC)CN(C(=O)c1c[nH]nc1)CC
• Canonical SMILES: COCc1noc(n1)CN(C(=O)c1c[nH]nc1)CC
• InChI: InChI=1S/C11H15N5O3/c1-3-16(11(17)8-4-12-13-5-8)6-10-14-9(7-18-2)15-19-10/h4-5H,3,6-7H2,1-2H3,(H,12,13)
• InChIKey: FRLAOVQTQLWHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• 别名: N-ethyl-N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.957696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1259701
• LogD (pH = 7.4): -0.12712723
• Log P: -0.12593617
• 摩尔折射率: 68.9993 cm^3
• 极化性: 24.735003 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: -0.98
• LOG S: -1.61
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6