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

• ChemBase编号: 544934
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C15H17N5O2S/c1-9(2)10-7-11(20(3)18-10)14(21)16-8-13-17-15(22-19-13)12-5-4-6-23-12/h4-7,9H,8H2,1-3H3,(H,16,21)
• InChIKey: AOLOPDBYWWEDMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.014463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2987309
• LogD (pH = 7.4): 2.2988057
• Log P: 2.2988067
• 摩尔折射率: 109.3378 cm^3
• 极化性: 32.755463 Å^3
• 极化表面积: 85.84 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: 2.28
• LOG S: -3.57
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5