5-[3-oxo-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-4-yl]thiophene-2-carboxylic acid

• ChemBase编号: 668430
• 分子式: C13H13N3O3S
• 平均质量: 291.32562
• 单一同位素质量: 291.06776229
• SMILES: c1(c2sc(cc2)C(=O)O)c(N2CCCC2)cn[nH]c1=O
• Canonical SMILES: OC(=O)c1ccc(s1)c1c(=O)[nH]ncc1N1CCCC1
• InChI: InChI=1S/C13H13N3O3S/c17-12-11(9-3-4-10(20-9)13(18)19)8(7-14-15-12)16-5-1-2-6-16/h3-4,7H,1-2,5-6H2,(H,15,17)(H,18,19)
• InChIKey: HCUOORPQYHOYCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-oxo-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-4-yl]thiophene-2-carboxylic acid
• IUPAC传统名: 5-[3-oxo-5-(pyrrolidin-1-yl)-2H-pyridazin-4-yl]thiophene-2-carboxylic acid
• 别名: 5-(3-oxo-5-pyrrolidin-1-yl-2,3-dihydropyridazin-4-yl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3212032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0072895
• LogD (pH = 7.4): -2.2666745
• Log P: 1.1554393
• 摩尔折射率: 75.5784 cm^3
• 极化性: 27.624563 Å^3
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.04
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3