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

• ChemBase编号: 741109
• 分子式: C15H15N5O2
• 平均质量: 297.3119
• 单一同位素质量: 297.12257475
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C15H15N5O2/c1-9-3-5-11(6-4-9)12-7-13(19-18-12)15(21)16-8-14-20-17-10(2)22-14/h3-7H,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: SBAMXEONIKQKIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.09131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.720278
• LogD (pH = 7.4): 0.7118528
• Log P: 0.7203884
• 摩尔折射率: 82.7093 cm^3
• 极化性: 30.996838 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 0.49
• LOG S: -1.79
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4