5-{2-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazol-3-ol

• ChemBase编号: 748712
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1n(c(nc1C1COCC1)CCc1cc(no1)O)c1cnccc1
• Canonical SMILES: Oc1noc(c1)CCc1nc(nn1c1cccnc1)C1COCC1
• InChI: InChI=1S/C16H17N5O3/c22-15-8-13(24-20-15)3-4-14-18-16(11-5-7-23-10-11)19-21(14)12-2-1-6-17-9-12/h1-2,6,8-9,11H,3-5,7,10H2,(H,20,22)
• InChIKey: CKBNCZMGTPVPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2-oxazol-3-ol
• IUPAC传统名: 5-{2-[5-(oxolan-3-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]ethyl}-1,2-oxazol-3-ol
• 别名: 5-{2-[1-pyridin-3-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}isoxazol-3-ol

理论计算性质

JChem

• Acid pKa: 6.2994657
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4410732
• LogD (pH = 7.4): 0.4689538
• Log P: 1.3796406
• 摩尔折射率: 87.5885 cm^3
• 极化性: 32.64393 Å^3
• 极化表面积: 99.09 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.15
• 极化表面积: 99.09 Å^2
• 可自由旋转的化学键: 5