5-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]pyridine-2-carbonitrile

• ChemBase编号: 770401
• 分子式: C17H14N6O
• 平均质量: 318.33266
• 单一同位素质量: 318.1229091
• SMILES: n1c(n(nc1C1COCC1)c1cnccc1)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)c1nc(nn1c1cccnc1)C1COCC1
• InChI: InChI=1S/C17H14N6O/c18-8-14-4-3-12(9-20-14)17-21-16(13-5-7-24-11-13)22-23(17)15-2-1-6-19-10-15/h1-4,6,9-10,13H,5,7,11H2
• InChIKey: DTWUXQMXTCERAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6106662
• LogD (pH = 7.4): 1.690082
• Log P: 1.6912193
• 摩尔折射率: 98.3513 cm^3
• 极化性: 34.08887 Å^3
• 极化表面积: 89.51 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: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.84
• 极化表面积: 89.51 Å^2
• 可自由旋转的化学键: 3