4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 611276
• 分子式: C15H17N3O3S
• 平均质量: 319.37878
• 单一同位素质量: 319.09906242
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C15H17N3O3S/c19-14(12-4-2-6-22-12)10-3-1-5-18(8-10)9-11-7-16-17-13(11)15(20)21/h2,4,6-7,10H,1,3,5,8-9H2,(H,16,17)(H,20,21)
• InChIKey: AHJFJOYAQYHJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[3-(thiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[3-(2-thienylcarbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8204453
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5636648
• LogD (pH = 7.4): -0.8258712
• Log P: -0.5615579
• 摩尔折射率: 84.1072 cm^3
• 极化性: 31.54793 Å^3
• 极化表面积: 86.29 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: 5
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.29
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 5