5-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide

• ChemBase编号: 418159
• 分子式: C19H23N3O2S2
• 平均质量: 389.53482
• 单一同位素质量: 389.12316899
• SMILES: N1(C(=O)C2(CC2)C)C(c2sc(C(=O)NCCc3nccs3)cc2)CCC1
• Canonical SMILES: O=C(C1(C)CC1)N1CCCC1c1ccc(s1)C(=O)NCCc1nccs1
• InChI: InChI=1S/C19H23N3O2S2/c1-19(7-8-19)18(24)22-11-2-3-13(22)14-4-5-15(26-14)17(23)21-9-6-16-20-10-12-25-16/h4-5,10,12-13H,2-3,6-9,11H2,1H3,(H,21,23)
• InChIKey: YALBFEJTCWMJKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1-methylcyclopropanecarbonyl)pyrrolidin-2-yl]-N-[2-(1,3-thiazol-2-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-{1-[(1-methylcyclopropyl)carbonyl]-2-pyrrolidinyl}-N-[2-(1,3-thiazol-2-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.946295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7556093
• LogD (pH = 7.4): 2.7559893
• Log P: 2.7559943
• 摩尔折射率: 102.4798 cm^3
• 极化性: 39.26796 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6