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

• ChemBase编号: 634543
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: n1c(noc1CN(C(=O)c1c[nH]nc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)c1c[nH]nc1)C
• InChI: InChI=1S/C15H15N5O2/c1-10-4-3-5-11(6-10)14-18-13(22-19-14)9-20(2)15(21)12-7-16-17-8-12/h3-8H,9H2,1-2H3,(H,16,17)
• InChIKey: XXSWQMCXEWEUDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.964178
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0969622
• LogD (pH = 7.4): 2.0958226
• Log P: 2.096996
• 摩尔折射率: 93.6252 cm^3
• 极化性: 30.42566 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.75
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4