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

• ChemBase编号: 327333
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCc2sc(C(=O)O)cc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCc1ccc(s1)C(=O)O
• InChI: InChI=1S/C19H19N3O3S/c1-12-9-13(2)22(21-12)11-14-3-5-15(6-4-14)18(23)20-10-16-7-8-17(26-16)19(24)25/h3-9H,10-11H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: LJOKIAJSOUUEFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6221747
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.80682814
• LogD (pH = 7.4): -0.4600474
• Log P: 2.3132792
• 摩尔折射率: 111.8331 cm^3
• 极化性: 37.32425 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: 2.78
• LOG S: -4.27
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6