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

• ChemBase编号: 722956
• 分子式: C18H19N5O3S
• 平均质量: 385.44016
• 单一同位素质量: 385.12086049
• SMILES: N1(C(=O)c2nocc2)C(c2sc(C(=O)NCCn3nccc3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1C(=O)c1nocc1)NCCn1cccn1
• InChI: InChI=1S/C18H19N5O3S/c24-17(19-8-11-22-9-2-7-20-22)16-5-4-15(27-16)14-3-1-10-23(14)18(25)13-6-12-26-21-13/h2,4-7,9,12,14H,1,3,8,10-11H2,(H,19,24)
• InChIKey: IBZMYNWHQPUUKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-N-[2-(1H-pyrazol-1-yl)ethyl]thiophene-2-carboxamide
• IUPAC传统名: 5-[1-(1,2-oxazole-3-carbonyl)pyrrolidin-2-yl]-N-[2-(pyrazol-1-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-[1-(3-isoxazolylcarbonyl)-2-pyrrolidinyl]-N-[2-(1H-pyrazol-1-yl)ethyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.929062
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.560757
• LogD (pH = 7.4): 1.5608879
• Log P: 1.5608897
• 摩尔折射率: 111.4651 cm^3
• 极化性: 37.104424 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.73
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6