2-{5-[(benzyloxy)methyl]-3-methyl-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 344162
• 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)COCc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1COCc1ccccc1)C
• InChI: InChI=1S/C13H15N3O3/c1-10-14-12(16(15-10)7-13(17)18)9-19-8-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,17,18)
• InChIKey: AQBYJDGSOXVFRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4720922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6079533
• LogD (pH = 7.4): -2.0116754
• Log P: 1.4161274
• 摩尔折射率: 80.3512 cm^3
• 极化性: 26.217505 Å^3
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -1.99
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6