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

• ChemBase编号: 733742
• 分子式: C13H16N4OS2
• 平均质量: 308.42234
• 单一同位素质量: 308.07655315
• SMILES: c1(sc(nn1)CC)NC(=O)c1sc(cc1)C1NCCC1
• Canonical SMILES: CCc1nnc(s1)NC(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C13H16N4OS2/c1-2-11-16-17-13(20-11)15-12(18)10-6-5-9(19-10)8-4-3-7-14-8/h5-6,8,14H,2-4,7H2,1H3,(H,15,17,18)
• InChIKey: ZTMXUISODJFHQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.339495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7071724
• LogD (pH = 7.4): 0.5408743
• Log P: 1.4019
• 摩尔折射率: 82.5968 cm^3
• 极化性: 30.369192 Å^3
• 极化表面积: 66.91 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: 1.54
• LOG S: -2.76
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4