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

• ChemBase编号: 705861
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(C(=O)N(Cc2nc(on2)C)CC)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: CCN(C(=O)c1c[nH]nc1c1cccc(c1)OC)Cc1noc(n1)C
• InChI: InChI=1S/C17H19N5O3/c1-4-22(10-15-19-11(2)25-21-15)17(23)14-9-18-20-16(14)12-6-5-7-13(8-12)24-3/h5-9H,4,10H2,1-3H3,(H,18,20)
• InChIKey: NOUWZZQFMKXBBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.57871
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9515898
• LogD (pH = 7.4): 1.9513314
• Log P: 1.9516169
• 摩尔折射率: 93.7733 cm^3
• 极化性: 35.449116 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.17
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6