2-[3-(2-methoxyethyl)-5-[2-(3-methylphenoxy)propan-2-yl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 829481
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: n1(c(nc(n1)CCOC)C(Oc1cc(ccc1)C)(C)C)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)C(Oc1cccc(c1)C)(C)C)CC(=O)O
• InChI: InChI=1S/C17H23N3O4/c1-12-6-5-7-13(10-12)24-17(2,3)16-18-14(8-9-23-4)19-20(16)11-15(21)22/h5-7,10H,8-9,11H2,1-4H3,(H,21,22)
• InChIKey: UBFIUPOHBYSCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-5-[2-(3-methylphenoxy)propan-2-yl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(2-methoxyethyl)-5-[2-(3-methylphenoxy)propan-2-yl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-(2-methoxyethyl)-5-[1-methyl-1-(3-methylphenoxy)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5908933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.75577754
• LogD (pH = 7.4): -0.7235196
• Log P: 2.662451
• 摩尔折射率: 100.6485 cm^3
• 极化性: 34.1864 Å^3
• 极化表面积: 86.47 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.09
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 8