4-[3-(oxolan-3-yl)-5-(1H-1,2,3-triazol-1-ylmethyl)-1H-1,2,4-triazol-1-yl]benzonitrile

• ChemBase编号: 760233
• 分子式: C16H15N7O
• 平均质量: 321.3366
• 单一同位素质量: 321.13380814
• SMILES: c1(nc(nn1c1ccc(C#N)cc1)C1COCC1)Cn1nncc1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(nc1Cn1nncc1)C1COCC1
• InChI: InChI=1S/C16H15N7O/c17-9-12-1-3-14(4-2-12)23-15(10-22-7-6-18-21-22)19-16(20-23)13-5-8-24-11-13/h1-4,6-7,13H,5,8,10-11H2
• InChIKey: HBVMGPGGGDQILX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.4518538
• LogD (pH = 7.4): 1.4518919
• Log P: 1.4518924
• 摩尔折射率: 99.1355 cm^3
• 极化性: 32.90902 Å^3
• 极化表面积: 94.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.3
• 极化表面积: 94.44 Å^2
• 可自由旋转的化学键: 4