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

• ChemBase编号: 677659
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N(Cc1nc(on1)C)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(c1)COc1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C17H19N5O3/c1-3-22(10-16-18-12(2)25-21-16)17(23)15-9-13(19-20-15)11-24-14-7-5-4-6-8-14/h4-9H,3,10-11H2,1-2H3,(H,19,20)
• InChIKey: KYRUXUABCJWQNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.07515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8961186
• LogD (pH = 7.4): 1.8952403
• Log P: 1.896131
• 摩尔折射率: 93.1272 cm^3
• 极化性: 34.139606 Å^3
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.13
• LOG S: -3.11
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 7