N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 709771
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCc1nc(on1)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C20H17N5O2/c26-20(16-12-22-24-19(16)15-9-5-2-6-10-15)21-13-17-23-18(27-25-17)11-14-7-3-1-4-8-14/h1-10,12H,11,13H2,(H,21,26)(H,22,24)
• InChIKey: BDURNXKNOUNLCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.906715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3684037
• LogD (pH = 7.4): 3.3671083
• Log P: 3.3684475
• 摩尔折射率: 102.3867 cm^3
• 极化性: 38.8172 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.92
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6