5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide

• ChemBase编号: 447610
• 分子式: C18H17N5O3S
• 平均质量: 383.42428
• 单一同位素质量: 383.10521043
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4cnccc4)cc3)CCC2)nonc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nonc1C)Nc1cccnc1
• InChI: InChI=1S/C18H17N5O3S/c1-11-16(22-26-21-11)18(25)23-9-3-5-13(23)14-6-7-15(27-14)17(24)20-12-4-2-8-19-10-12/h2,4,6-8,10,13H,3,5,9H2,1H3,(H,20,24)
• InChIKey: SEWABXHYGWOTJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)pyrrolidin-2-yl]-N-(pyridin-3-yl)thiophene-2-carboxamide
• 别名: 5-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-2-pyrrolidinyl}-N-3-pyridinyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.786989
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4594578
• LogD (pH = 7.4): 1.4864937
• Log P: 1.4868748
• 摩尔折射率: 101.3943 cm^3
• 极化性: 36.790142 Å^3
• 极化表面积: 101.22 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: 6
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.12
• 极化表面积: 101.22 Å^2
• 可自由旋转的化学键: 4