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

• ChemBase编号: 399284
• 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)NCCOc2nonc2C)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCCOc1nonc1C)C
• InChI: InChI=1S/C17H19N5O3/c1-11-10-12(2)22(19-11)15-6-4-14(5-7-15)16(23)18-8-9-24-17-13(3)20-25-21-17/h4-7,10H,8-9H2,1-3H3,(H,18,23)
• InChIKey: WKHCLRSXPNIELJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.380645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4217201
• LogD (pH = 7.4): 1.4230182
• Log P: 1.4230348
• 摩尔折射率: 93.9638 cm^3
• 极化性: 34.63667 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: 2.06
• LOG S: -3.45
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 6