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

• ChemBase编号: 433679
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)NCc2nnc(o2)C)ccc1
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C17H19N5O2/c1-11-7-12(2)22(21-11)10-14-5-4-6-15(8-14)17(23)18-9-16-20-19-13(3)24-16/h4-8H,9-10H2,1-3H3,(H,18,23)
• InChIKey: IJFHDXFDOLCYQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476427
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43020278
• LogD (pH = 7.4): 0.43293586
• Log P: 0.43297088
• 摩尔折射率: 102.5962 cm^3
• 极化性: 33.1879 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.46
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5