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

• ChemBase编号: 773116
• 分子式: C17H18N6O3S
• 平均质量: 386.42822
• 单一同位素质量: 386.11610947
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4n(ncc4)C)cc3)CCC2)nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)C(=O)N1CCCC1c1ccc(s1)C(=O)Nc1ccnn1C
• InChI: InChI=1S/C17H18N6O3S/c1-10-20-21-16(26-10)17(25)23-9-3-4-11(23)12-5-6-13(27-12)15(24)19-14-7-8-18-22(14)2/h5-8,11H,3-4,9H2,1-2H3,(H,19,24)
• InChIKey: BXZXQTXCNCIHMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.137923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.59760284
• LogD (pH = 7.4): 0.59767336
• Log P: 0.5976819
• 摩尔折射率: 111.9613 cm^3
• 极化性: 36.315 Å^3
• 极化表面积: 106.15 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: -0.4
• LOG S: -2.98
• 极化表面积: 106.15 Å^2
• 可自由旋转的化学键: 4