2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophen-2-yl)formamido]acetic acid

• ChemBase编号: 474016
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c1(C(NC(=O)c2c(ccs2)C)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: OC(=O)C(c1c(C)n[nH]c1C)NC(=O)c1sccc1C
• InChI: InChI=1S/C13H15N3O3S/c1-6-4-5-20-11(6)12(17)14-10(13(18)19)9-7(2)15-16-8(9)3/h4-5,10H,1-3H3,(H,14,17)(H,15,16)(H,18,19)
• InChIKey: WXBKKFYMQPSFBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.930152
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.16857861
• LogD (pH = 7.4): -1.7328087
• Log P: 1.0438156
• 摩尔折射率: 75.8353 cm^3
• 极化性: 27.831692 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.41
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 4