5-(oxolan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}thiophene-2-carboxamide

• ChemBase编号: 694347
• 分子式: C15H18N4O2S
• 平均质量: 318.39402
• 单一同位素质量: 318.11504684
• SMILES: n12c(nnc1CCC2)CNC(=O)c1sc(cc1)C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C15H18N4O2S/c20-15(12-6-5-11(22-12)10-3-2-8-21-10)16-9-14-18-17-13-4-1-7-19(13)14/h5-6,10H,1-4,7-9H2,(H,16,20)
• InChIKey: QOJLSUVFNMAYDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}thiophene-2-carboxamide
• 别名: N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.732869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.726312
• LogD (pH = 7.4): 0.726681
• Log P: 0.7266859
• 摩尔折射率: 84.8287 cm^3
• 极化性: 31.251553 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.92
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4