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

• ChemBase编号: 785809
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N(Cc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1cccs1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C15H17N5O2S/c1-9(2)14-17-12(19-22-14)8-20(3)15(21)10-7-16-18-13(10)11-5-4-6-23-11/h4-7,9H,8H2,1-3H3,(H,16,18)
• InChIKey: JPGVNFCZSKGCHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.08054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6230602
• LogD (pH = 7.4): 2.6142855
• Log P: 2.6231792
• 摩尔折射率: 88.6528 cm^3
• 极化性: 33.465797 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5