2-[3-(oxolan-3-yl)-5-(3-phenyl-1H-pyrazol-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 693657
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)c1cc(n[nH]1)c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1[nH]nc(c1)c1ccccc1)C1COCC1
• InChI: InChI=1S/C17H17N5O3/c23-15(24)9-22-17(18-16(21-22)12-6-7-25-10-12)14-8-13(19-20-14)11-4-2-1-3-5-11/h1-5,8,12H,6-7,9-10H2,(H,19,20)(H,23,24)
• InChIKey: PUDFRMUINUMCBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.749589
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.26495275
• LogD (pH = 7.4): -1.3062471
• Log P: 2.0199833
• 摩尔折射率: 112.2709 cm^3
• 极化性: 35.72857 Å^3
• 极化表面积: 105.92 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: 6
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.18
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 5