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

• ChemBase编号: 359108
• 分子式: C12H17N5O2
• 平均质量: 263.29568
• 单一同位素质量: 263.13822481
• SMILES: c1(n(nc(n1)C)CC(=O)O)C(n1nc(cc1C)C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1C(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C12H17N5O2/c1-7-5-8(2)17(14-7)9(3)12-13-10(4)15-16(12)6-11(18)19/h5,9H,6H2,1-4H3,(H,18,19)
• InChIKey: WEVUFDJIPMCOJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7461433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1053892
• LogD (pH = 7.4): -2.5668707
• Log P: 0.24887656
• 摩尔折射率: 91.9226 cm^3
• 极化性: 25.822136 Å^3
• 极化表面积: 85.83 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: 0.81
• LOG S: -1.42
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4