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

• ChemBase编号: 531951
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(cn(nc1)CC)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: CCn1ncc(c1)C(=O)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C14H15N5O2S/c1-2-19-9-10(7-16-19)14(20)15-8-13-17-12(18-21-13)6-11-4-3-5-22-11/h3-5,7,9H,2,6,8H2,1H3,(H,15,20)
• InChIKey: NHFAYVOPBDIYER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.957475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6208354
• LogD (pH = 7.4): 1.6208471
• Log P: 1.6208484
• 摩尔折射率: 94.477 cm^3
• 极化性: 30.249826 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.29
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6