5-methyl-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 653531
• 分子式: C14H12N4O2S
• 平均质量: 300.33568
• 单一同位素质量: 300.06809664
• SMILES: n1n(c(cc1C(=O)O)C)c1cc(c2nnc(s2)C)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)n1nc(cc1C)C(=O)O
• InChI: InChI=1S/C14H12N4O2S/c1-8-6-12(14(19)20)17-18(8)11-5-3-4-10(7-11)13-16-15-9(2)21-13/h3-7H,1-2H3,(H,19,20)
• InChIKey: ZSQZWYBOTGIWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 5-methyl-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazole-3-carboxylic acid
• 别名: 5-methyl-1-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1695814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08336317
• LogD (pH = 7.4): -1.2261398
• Log P: 2.2249398
• 摩尔折射率: 91.3271 cm^3
• 极化性: 30.476707 Å^3
• 极化表面积: 80.9 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: 1
• Log P: 2.38
• LOG S: -3.42
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 3