5-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-N-(pyridin-4-yl)thiophene-2-carboxamide

• ChemBase编号: 509082
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(=O)CC2CCCC2)C(c2sc(C(=O)Nc3ccncc3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)Nc1ccncc1)CC1CCCC1
• InChI: InChI=1S/C21H25N3O2S/c25-20(14-15-4-1-2-5-15)24-13-3-6-17(24)18-7-8-19(27-18)21(26)23-16-9-11-22-12-10-16/h7-12,15,17H,1-6,13-14H2,(H,22,23,26)
• InChIKey: KGNNPQCQFRYKPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-N-(pyridin-4-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2-cyclopentylacetyl)pyrrolidin-2-yl]-N-(pyridin-4-yl)thiophene-2-carboxamide
• 别名: 5-[1-(cyclopentylacetyl)-2-pyrrolidinyl]-N-4-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.25282
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0857425
• LogD (pH = 7.4): 3.3780367
• Log P: 3.3841696
• 摩尔折射率: 107.31 cm^3
• 极化性: 40.725334 Å^3
• 极化表面积: 62.3 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: 2.65
• LOG S: -4.26
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5