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

• ChemBase编号: 853008
• 分子式: C14H17N3O2
• 平均质量: 259.30368
• 单一同位素质量: 259.1320768
• SMILES: n1(c(nc(n1)C)C(c1ccccc1)CC)CC(=O)O
• Canonical SMILES: CCC(c1nc(nn1CC(=O)O)C)c1ccccc1
• InChI: InChI=1S/C14H17N3O2/c1-3-12(11-7-5-4-6-8-11)14-15-10(2)16-17(14)9-13(18)19/h4-8,12H,3,9H2,1-2H3,(H,18,19)
• InChIKey: NIOKSWGVYQMLOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9070528
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0645103
• LogD (pH = 7.4): -0.565893
• Log P: 2.5594487
• 摩尔折射率: 83.1826 cm^3
• 极化性: 27.256763 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.4
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 5