4-hydroxy-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylic acid

• ChemBase编号: 851361
• 分子式: C15H17N3O4S
• 平均质量: 335.37818
• 单一同位素质量: 335.09397704
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(s1)C)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C15H17N3O4S/c1-9-2-3-12(23-9)10-8-11(17-16-10)13(19)18-6-4-15(22,5-7-18)14(20)21/h2-3,8,22H,4-7H2,1H3,(H,16,17)(H,20,21)
• InChIKey: OFSCURZBBACADV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carbonyl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-{[3-(5-methyl-2-thienyl)-1H-pyrazol-5-yl]carbonyl}piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5250902
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9925069
• LogD (pH = 7.4): -2.403581
• Log P: 0.97569793
• 摩尔折射率: 85.0538 cm^3
• 极化性: 32.8888 Å^3
• 极化表面积: 106.52 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: 5
• 质子供体: 3
• Log P: -0.68
• LOG S: -2.38
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 3