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

• ChemBase编号: 529975
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: c1(C(=O)N2C(c3sc(C(=O)Nc4n(ncc4)C)cc3)CCC2)ncoc1C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1ncoc1C)Nc1ccnn1C
• InChI: InChI=1S/C18H19N5O3S/c1-11-16(19-10-26-11)18(25)23-9-3-4-12(23)13-5-6-14(27-13)17(24)21-15-7-8-20-22(15)2/h5-8,10,12H,3-4,9H2,1-2H3,(H,21,24)
• InChIKey: NXWWJPIWVHAMFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.137929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6428566
• LogD (pH = 7.4): 1.642927
• Log P: 1.6429356
• 摩尔折射率: 112.6049 cm^3
• 极化性: 37.128483 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.64
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4