1-{3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 838772
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c(n[nH]c1c1cc(N2C(=O)NCC2)ccc1)C1COCC1
• Canonical SMILES: O=C1NCCN1c1cccc(c1)c1[nH]nc(n1)C1COCC1
• InChI: InChI=1S/C15H17N5O2/c21-15-16-5-6-20(15)12-3-1-2-10(8-12)13-17-14(19-18-13)11-4-7-22-9-11/h1-3,8,11H,4-7,9H2,(H,16,21)(H,17,18,19)
• InChIKey: MRIOKTIVQTZJFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(oxolan-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[5-(oxolan-3-yl)-2H-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• 别名: 1-{3-[3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 7.5998416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1898278
• LogD (pH = 7.4): 0.98836243
• Log P: 1.1932266
• 摩尔折射率: 92.2245 cm^3
• 极化性: 30.918364 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.57
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 3