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

• ChemBase编号: 707120
• 分子式: C13H16N4O3S
• 平均质量: 308.35614
• 单一同位素质量: 308.09431139
• SMILES: c1(C(NC(=O)Cc2nc(sc2)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: O=C(NC(c1c(C)n[nH]c1C)C(=O)O)Cc1csc(n1)C
• InChI: InChI=1S/C13H16N4O3S/c1-6-11(7(2)17-16-6)12(13(19)20)15-10(18)4-9-5-21-8(3)14-9/h5,12H,4H2,1-3H3,(H,15,18)(H,16,17)(H,19,20)
• InChIKey: TZCFAIAEARXRLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0281124
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5411723
• LogD (pH = 7.4): -3.0521607
• Log P: -0.39245987
• 摩尔折射率: 77.2327 cm^3
• 极化性: 29.022982 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.12
• LOG S: -2.86
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5