N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide

• ChemBase编号: 837862
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1c(noc1CNC(=O)c1ccc(c2n[nH]cc2)cc1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C15H15N5O3/c1-22-9-13-18-14(23-20-13)8-16-15(21)11-4-2-10(3-5-11)12-6-7-17-19-12/h2-7H,8-9H2,1H3,(H,16,21)(H,17,19)
• InChIKey: ONUZTBMVOHTQSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.025396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3326113
• LogD (pH = 7.4): 1.3327583
• Log P: 1.3327603
• 摩尔折射率: 84.1182 cm^3
• 极化性: 31.858881 Å^3
• 极化表面积: 105.93 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: 2
• Log P: 0.29
• LOG S: -3.04
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 6