2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 406009
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)Cc1nonc1C
• Canonical SMILES: O=C(Cc1nonc1C)Nc1cc(nn1Cc1cccc(c1)C)C
• InChI: InChI=1S/C17H19N5O2/c1-11-5-4-6-14(7-11)10-22-16(8-12(2)19-22)18-17(23)9-15-13(3)20-24-21-15/h4-8H,9-10H2,1-3H3,(H,18,23)
• InChIKey: XPNNXTDAOLQLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{3-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-{5-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: N-[3-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.0377698
• Log P: 2.0377774
• 摩尔折射率: 102.635 cm^3
• 极化性: 33.397095 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
• Acid pKa: 13.349844
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0371966

Provided by Chembridge

• Log P: 2.0
• LOG S: -3.28
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1