N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-(1-propylpyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 671551
• 分子式: C15H20N4OS2
• 平均质量: 336.4755
• 单一同位素质量: 336.10785328
• SMILES: n1c(NC(=O)c2sc(cc2)C2N(CCC2)CCC)snc1C
• Canonical SMILES: CCCN1CCCC1c1ccc(s1)C(=O)Nc1snc(n1)C
• InChI: InChI=1S/C15H20N4OS2/c1-3-8-19-9-4-5-11(19)12-6-7-13(21-12)14(20)17-15-16-10(2)18-22-15/h6-7,11H,3-5,8-9H2,1-2H3,(H,16,17,18,20)
• InChIKey: VDADZDMMNJJJGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-(1-propylpyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-(1-propylpyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(3-methyl-1,2,4-thiadiazol-5-yl)-5-(1-propyl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.16764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80399734
• LogD (pH = 7.4): 2.5431058
• Log P: 3.0884886
• 摩尔折射率: 92.4114 cm^3
• 极化性: 34.03295 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.72
• LOG S: -3.97
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5