1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid

• ChemBase编号: 738901
• 分子式: C13H13N3O3S
• 平均质量: 291.32562
• 单一同位素质量: 291.06776229
• SMILES: c1(C(=O)N2C(CC2)C(=O)O)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1cc([nH]n1)C(=O)N1CCC1C(=O)O
• InChI: InChI=1S/C13H13N3O3S/c1-7-2-3-11(20-7)8-6-9(15-14-8)12(17)16-5-4-10(16)13(18)19/h2-3,6,10H,4-5H2,1H3,(H,14,15)(H,18,19)
• InChIKey: LANQYNCJLSEBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]azetidine-2-carboxylic acid
• IUPAC传统名: 1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]azetidine-2-carboxylic acid
• 别名: 1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}-2-azetidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.960966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.017507287
• LogD (pH = 7.4): -1.6626875
• Log P: 1.5298823
• 摩尔折射率: 73.9314 cm^3
• 极化性: 28.565645 Å^3
• 极化表面积: 86.29 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: -0.23
• LOG S: -2.44
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3