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

• ChemBase编号: 661603
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N(Cc2nc(no2)C)CC)cc1
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1nc(cc1C)C)Cc1onc(n1)C
• InChI: InChI=1S/C18H21N5O2/c1-5-22(11-17-19-14(4)21-25-17)18(24)15-6-8-16(9-7-15)23-13(3)10-12(2)20-23/h6-10H,5,11H2,1-4H3
• InChIKey: IAOMBOIPRNQYOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.146735
• LogD (pH = 7.4): 2.1480327
• Log P: 2.1480494
• 摩尔折射率: 96.9614 cm^3
• 极化性: 35.761005 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.01
• LOG S: -3.39
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5