N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pentanoylpyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 403243
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: N1(C(c2sc(C(=O)NCCn3cncc3)cc2)CCC1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1CCCC1c1ccc(s1)C(=O)NCCn1ccnc1
• InChI: InChI=1S/C19H26N4O2S/c1-2-3-6-18(24)23-11-4-5-15(23)16-7-8-17(26-16)19(25)21-10-13-22-12-9-20-14-22/h7-9,12,14-15H,2-6,10-11,13H2,1H3,(H,21,25)
• InChIKey: MMCJDABOAQCUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pentanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-5-(1-pentanoylpyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-5-(1-pentanoyl-2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.929989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6916158
• LogD (pH = 7.4): 2.1559525
• Log P: 2.2233386
• 摩尔折射率: 102.5016 cm^3
• 极化性: 39.004303 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 8