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

• ChemBase编号: 825483
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)C1(CC1)c1ccccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1C1(CC1)c1ccccc1)C1COCC1
• InChI: InChI=1S/C17H19N3O3/c21-14(22)10-20-16(18-15(19-20)12-6-9-23-11-12)17(7-8-17)13-4-2-1-3-5-13/h1-5,12H,6-11H2,(H,21,22)
• InChIKey: YNRBFMKJKXRKFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.767054
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6679407
• LogD (pH = 7.4): -0.9028634
• Log P: 2.3114204
• 摩尔折射率: 105.7705 cm^3
• 极化性: 32.039185 Å^3
• 极化表面积: 77.24 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: 5
• 质子供体: 1
• Log P: 1.09
• LOG S: -2.02
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 5