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

• ChemBase编号: 618987
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1nnc(o1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C15H15N5O3/c1-9-17-20-14(23-9)8-16-15(21)13-7-12(18-19-13)10-4-3-5-11(6-10)22-2/h3-7H,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: ULGYIKMOIBGXPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.352871
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.049219105
• LogD (pH = 7.4): 0.04459988
• Log P: 0.04929574
• 摩尔折射率: 84.1313 cm^3
• 极化性: 31.779068 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.62
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 5