N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 448378
• 分子式: C17H24N4OS2
• 平均质量: 364.52866
• 单一同位素质量: 364.13915341
• SMILES: c1(sc(nn1)CC)NC(=O)c1sc(C2N(CC(C)C)CCC2)cc1
• Canonical SMILES: CCc1nnc(s1)NC(=O)c1ccc(s1)C1CCCN1CC(C)C
• InChI: InChI=1S/C17H24N4OS2/c1-4-15-19-20-17(24-15)18-16(22)14-8-7-13(23-14)12-6-5-9-21(12)10-11(2)3/h7-8,11-12H,4-6,9-10H2,1-3H3,(H,18,20,22)
• InChIKey: VSBYSKGYALWIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-[1-(2-methylpropyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-(1-isobutyl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.392252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93830544
• LogD (pH = 7.4): 2.5772707
• Log P: 3.3891733
• 摩尔折射率: 101.6357 cm^3
• 极化性: 37.69699 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -4.99
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6