N-(3-cyanophenyl)-5-{1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 636048
• 分子式: C19H19N3O2S2
• 平均质量: 385.50306
• 单一同位素质量: 385.09186886
• SMILES: N1(C(c2sc(C(=O)Nc3cc(C#N)ccc3)cc2)CCC1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCCC1c1ccc(s1)C(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C19H19N3O2S2/c1-25-12-18(23)22-9-3-6-15(22)16-7-8-17(26-16)19(24)21-14-5-2-4-13(10-14)11-20/h2,4-5,7-8,10,15H,3,6,9,12H2,1H3,(H,21,24)
• InChIKey: JCIJYQMNYZGIQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-cyanophenyl)-5-{1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(3-cyanophenyl)-5-{1-[2-(methylsulfanyl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(3-cyanophenyl)-5-{1-[(methylthio)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.49451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2139776
• LogD (pH = 7.4): 3.2139447
• Log P: 3.2139778
• 摩尔折射率: 106.4924 cm^3
• 极化性: 39.888943 Å^3
• 极化表面积: 73.2 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.23
• 极化表面积: 73.2 Å^2
• 可自由旋转的化学键: 5