5-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]formamido}methyl)thiophene-2-carboxylic acid

• ChemBase编号: 749097
• 分子式: C17H15N3O4S
• 平均质量: 357.3837
• 单一同位素质量: 357.07832698
• SMILES: n1(ncc(c1)C(=O)NCc1sc(C(=O)O)cc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C17H15N3O4S/c1-24-14-5-3-2-4-13(14)20-10-11(8-19-20)16(21)18-9-12-6-7-15(25-12)17(22)23/h2-8,10H,9H2,1H3,(H,18,21)(H,22,23)
• InChIKey: LBXNZUAOBLMTRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]formamido}methyl)thiophene-2-carboxylic acid
• IUPAC传统名: 5-({[1-(2-methoxyphenyl)pyrazol-4-yl]formamido}methyl)thiophene-2-carboxylic acid
• 别名: 5-[({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}amino)methyl]-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3367093
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25440267
• LogD (pH = 7.4): -1.0151473
• Log P: 2.4030862
• 摩尔折射率: 93.4008 cm^3
• 极化性: 35.263073 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.34
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 6