2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(pyridin-2-ylsulfanyl)acetamido]acetic acid

• ChemBase编号: 458395
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1(C(C(=O)O)NC(=O)CSc2ncccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)CSc1ccccn1
• InChI: InChI=1S/C14H16N4O3S/c1-8-12(9(2)18-17-8)13(14(20)21)16-10(19)7-22-11-5-3-4-6-15-11/h3-6,13H,7H2,1-2H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: BLOAOANMHSYHOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(pyridin-2-ylsulfanyl)acetamido]acetic acid
• IUPAC传统名: (3,5-dimethyl-1H-pyrazol-4-yl)[2-(pyridin-2-ylsulfanyl)acetamido]acetic acid
• 别名: (3,5-dimethyl-1H-pyrazol-4-yl){[(pyridin-2-ylthio)acetyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 2.522419
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.6871446
• LogD (pH = 7.4): -2.8365207
• Log P: -0.5057803
• 摩尔折射率: 83.7957 cm^3
• 极化性: 31.571207 Å^3
• 极化表面积: 107.97 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: 3
• Log P: 0.54
• LOG S: -2.0
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 6