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

• ChemBase编号: 526748
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2nc(on2)COC)cc1
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C17H19N5O3/c1-11-8-12(2)22(20-11)14-6-4-13(5-7-14)17(23)18-9-15-19-16(10-24-3)25-21-15/h4-8H,9-10H2,1-3H3,(H,18,23)
• InChIKey: FKFKYXRZEDWOQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.331794
• LogD (pH = 7.4): 1.333092
• Log P: 1.3331085
• 摩尔折射率: 93.7695 cm^3
• 极化性: 34.716953 Å^3
• 极化表面积: 95.07 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: 1.21
• LOG S: -2.72
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6