5-acetyl-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}thiophene-3-carboxamide

• ChemBase编号: 600615
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: c1(C(=O)NC(c2n(cnn2)CCCOC)C)cc(sc1)C(=O)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C15H20N4O3S/c1-10(14-18-16-9-19(14)5-4-6-22-3)17-15(21)12-7-13(11(2)20)23-8-12/h7-10H,4-6H2,1-3H3,(H,17,21)
• InChIKey: MQXCCPVLVHFXNU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.107197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.042122044
• LogD (pH = 7.4): 0.04223201
• Log P: 0.042233493
• 摩尔折射率: 89.7359 cm^3
• 极化性: 32.870953 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.09
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 8