N-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 437101
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c([nH]nc1C1COCC1)C(NC(=O)c1sccc1)(C)C
• Canonical SMILES: O=C(c1cccs1)NC(c1[nH]nc(n1)C1COCC1)(C)C
• InChI: InChI=1S/C14H18N4O2S/c1-14(2,16-12(19)10-4-3-7-21-10)13-15-11(17-18-13)9-5-6-20-8-9/h3-4,7,9H,5-6,8H2,1-2H3,(H,16,19)(H,15,17,18)
• InChIKey: KJACXJJLRZYJRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-{1-methyl-1-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.770632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7892927
• LogD (pH = 7.4): 1.7719468
• Log P: 1.7895432
• 摩尔折射率: 81.5514 cm^3
• 极化性: 30.202282 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 0.62
• LOG S: -1.96
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4