2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)-2-[2-(methylsulfanyl)phenyl]acetic acid

• ChemBase编号: 482591
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1c(cc([nH]1)COC)CN(C(c1c(SC)cccc1)C(=O)O)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(c1ccccc1SC)C(=O)O)C
• InChI: InChI=1S/C16H21N3O3S/c1-19(9-11-8-12(10-22-2)18-17-11)15(16(20)21)13-6-4-5-7-14(13)23-3/h4-8,15H,9-10H2,1-3H3,(H,17,18)(H,20,21)
• InChIKey: XLMRWPBNLKJHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)-2-[2-(methylsulfanyl)phenyl]acetic acid
• IUPAC传统名: ({[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino)[2-(methylsulfanyl)phenyl]acetic acid
• 别名: [{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}(methyl)amino][2-(methylthio)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 2.6463284
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03199942
• LogD (pH = 7.4): -1.1634165
• Log P: 0.26283148
• 摩尔折射率: 92.4119 cm^3
• 极化性: 35.394245 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -5.65
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8