4-[5-cyclopropyl-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

• ChemBase编号: 539005
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: n1c(n(nc1C1CCOCC1)c1ccc(C#N)cc1)C1CC1
• Canonical SMILES: N#Cc1ccc(cc1)n1nc(nc1C1CC1)C1CCOCC1
• InChI: InChI=1S/C17H18N4O/c18-11-12-1-5-15(6-2-12)21-17(14-3-4-14)19-16(20-21)13-7-9-22-10-8-13/h1-2,5-6,13-14H,3-4,7-10H2
• InChIKey: PSYQZYMQZJBCHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-cyclopropyl-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]benzonitrile
• IUPAC传统名: 4-[5-cyclopropyl-3-(oxan-4-yl)-1,2,4-triazol-1-yl]benzonitrile
• 别名: 4-[5-cyclopropyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9176583
• LogD (pH = 7.4): 2.917796
• Log P: 2.9177976
• 摩尔折射率: 84.5304 cm^3
• 极化性: 32.15799 Å^3
• 极化表面积: 63.73 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: 0
• Log P: 1.41
• LOG S: -2.82
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 3