2-[5-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 856171
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: n1(c(nc(n1)C)c1c(cc(cc1)OC)C)CC(=O)O
• Canonical SMILES: COc1ccc(c(c1)C)c1nc(nn1CC(=O)O)C
• InChI: InChI=1S/C13H15N3O3/c1-8-6-10(19-3)4-5-11(8)13-14-9(2)15-16(13)7-12(17)18/h4-6H,7H2,1-3H3,(H,17,18)
• InChIKey: OBBTXJNRKFXAAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(4-methoxy-2-methylphenyl)-3-methyl-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(4-methoxy-2-methylphenyl)-3-methyl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5803475
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1410383
• LogD (pH = 7.4): -1.3263768
• Log P: 1.9367183
• 摩尔折射率: 91.4505 cm^3
• 极化性: 26.77972 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.5
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 4