5-{1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 686436
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(=O)c2cc(n3cccc3)c(cc2)C)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1ccc(c(c1)n1cccc1)C
• InChI: InChI=1S/C21H21N3O2S/c1-14-6-7-15(13-17(14)23-10-2-3-11-23)21(26)24-12-4-5-16(24)18-8-9-19(27-18)20(22)25/h2-3,6-11,13,16H,4-5,12H2,1H3,(H2,22,25)
• InChIKey: ZDUBMWSCDDFJNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[4-methyl-3-(pyrrol-1-yl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[4-methyl-3-(1H-pyrrol-1-yl)benzoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490465
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.832177
• LogD (pH = 7.4): 3.8321774
• Log P: 3.832177
• 摩尔折射率: 117.2996 cm^3
• 极化性: 40.635933 Å^3
• 极化表面积: 68.33 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: 2
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.86
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 4