N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide

• ChemBase编号: 406165
• 分子式: C14H13N5O3S
• 平均质量: 331.34972
• 单一同位素质量: 331.0739103
• SMILES: c1(c2c([nH]n1)CCOC2)C(=O)NCc1nc(on1)c1sccc1
• Canonical SMILES: O=C(c1n[nH]c2c1COCC2)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C14H13N5O3S/c20-13(12-8-7-21-4-3-9(8)17-18-12)15-6-11-16-14(22-19-11)10-2-1-5-23-10/h1-2,5H,3-4,6-7H2,(H,15,20)(H,17,18)
• InChIKey: YFLBJNSTVAYQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-1H,4H,6H,7H-pyrano[4,3-c]pyrazole-3-carboxamide
• 别名: N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}-1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.6433525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9063591
• LogD (pH = 7.4): 0.88324445
• Log P: 0.9066644
• 摩尔折射率: 94.944 cm^3
• 极化性: 31.034367 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.24
• LOG S: -2.72
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 4