5-{[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]methyl}thiophene-2-carboxylic acid

• ChemBase编号: 864168
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1(nc(c(c1C)CC(=O)NCc1sc(C(=O)O)cc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nn(c1C)c1ccccc1)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C19H19N3O3S/c1-12-16(13(2)22(21-12)14-6-4-3-5-7-14)10-18(23)20-11-15-8-9-17(26-15)19(24)25/h3-9H,10-11H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: XBQNZEAJEMQPKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetamido]methyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamido]methyl}thiophene-2-carboxylic acid
• 别名: 5-({[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]amino}methyl)-2-thiophenecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4509966
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.72230417
• LogD (pH = 7.4): -0.5463828
• Log P: 2.4877849
• 摩尔折射率: 100.7302 cm^3
• 极化性: 38.26959 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -4.05
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6