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

• ChemBase编号: 498322
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: N1(C(=O)c2ccc(Cn3cccc3)cc2)C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)c1ccc(cc1)Cn1cccc1
• InChI: InChI=1S/C21H21N3O2S/c22-20(25)19-10-9-18(27-19)17-4-3-13-24(17)21(26)16-7-5-15(6-8-16)14-23-11-1-2-12-23/h1-2,5-12,17H,3-4,13-14H2,(H2,22,25)
• InChIKey: SQMUPZJMJZOKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(1H-pyrrol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[4-(pyrrol-1-ylmethyl)benzoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[4-(1H-pyrrol-1-ylmethyl)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): 3.38527
• LogD (pH = 7.4): 3.3852706
• Log P: 3.3852704
• 摩尔折射率: 106.7741 cm^3
• 极化性: 39.96188 Å^3
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.17
• 极化表面积: 68.33 Å^2
• 可自由旋转的化学键: 5