N,N-dimethyl-5-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 752964
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(sc(C2N(C(=O)CCC3=NNC(=O)CC3)CCC2)cc1)C(=O)N(C)C
• Canonical SMILES: O=C1CCC(=NN1)CCC(=O)N1CCCC1c1ccc(s1)C(=O)N(C)C
• InChI: InChI=1S/C18H24N4O3S/c1-21(2)18(25)15-8-7-14(26-15)13-4-3-11-22(13)17(24)10-6-12-5-9-16(23)20-19-12/h7-8,13H,3-6,9-11H2,1-2H3,(H,20,23)
• InChIKey: USUPDTXHQJETRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-{1-[3-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-{1-[3-(6-oxo-4,5-dihydro-1H-pyridazin-3-yl)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N,N-dimethyl-5-{1-[3-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.884602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5762979
• LogD (pH = 7.4): 0.57631063
• Log P: 0.57632357
• 摩尔折射率: 99.2459 cm^3
• 极化性: 37.543808 Å^3
• 极化表面积: 82.08 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.88
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 5