N-(pyridin-2-yl)-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 718686
• 分子式: C18H16N4O2S2
• 平均质量: 384.47524
• 单一同位素质量: 384.07146777
• SMILES: N1(C(=O)c2ncsc2)C(c2sc(C(=O)Nc3ncccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ncsc1)Nc1ccccn1
• InChI: InChI=1S/C18H16N4O2S2/c23-17(21-16-5-1-2-8-19-16)15-7-6-14(26-15)13-4-3-9-22(13)18(24)12-10-25-11-20-12/h1-2,5-8,10-11,13H,3-4,9H2,(H,19,21,23)
• InChIKey: RUPYDFLSLSDMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-yl)-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(pyridin-2-yl)-5-[1-(1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-2-pyridinyl-5-[1-(1,3-thiazol-4-ylcarbonyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.000212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0192873
• LogD (pH = 7.4): 3.019798
• Log P: 3.0199096
• 摩尔折射率: 101.9541 cm^3
• 极化性: 37.646965 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 1.73
• LOG S: -3.48
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4