N-propyl-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 464350
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: N1(C(=O)Cc2ncccc2)C(c2sc(C(=O)NCCC)cc2)CCC1
• Canonical SMILES: CCCNC(=O)c1ccc(s1)C1CCCN1C(=O)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O2S/c1-2-10-21-19(24)17-9-8-16(25-17)15-7-5-12-22(15)18(23)13-14-6-3-4-11-20-14/h3-4,6,8-9,11,15H,2,5,7,10,12-13H2,1H3,(H,21,24)
• InChIKey: WUTYPNVJVZSLCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-propyl-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-propyl-5-{1-[2-(pyridin-2-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-propyl-5-[1-(2-pyridinylacetyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.952268
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.581352
• LogD (pH = 7.4): 2.608232
• Log P: 2.6085868
• 摩尔折射率: 98.1978 cm^3
• 极化性: 37.591026 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: 2.84
• LOG S: -2.93
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6