5-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide

• ChemBase编号: 585631
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(sc2c(c1)cc(NC(=O)NC(c1ncnn1CC)C)cc2)C(=O)N(C)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)Nc1ccc2c(c1)cc(s2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H22N6O2S/c1-5-24-16(19-10-20-24)11(2)21-18(26)22-13-6-7-14-12(8-13)9-15(27-14)17(25)23(3)4/h6-11H,5H2,1-4H3,(H2,21,22,26)
• InChIKey: DKJZVKBTQGWHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
• IUPAC传统名: 5-({[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]carbamoyl}amino)-N,N-dimethyl-1-benzothiophene-2-carboxamide
• 别名: 5-[({[1-(1-ethyl-1H-1,2,4-triazol-5-yl)ethyl]amino}carbonyl)amino]-N,N-dimethyl-1-benzothiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.302062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8720565
• LogD (pH = 7.4): 1.8720945
• Log P: 1.8720956
• 摩尔折射率: 117.75 cm^3
• 极化性: 40.02915 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.38
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5