3-[5-(cyclopent-3-en-1-yl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 533807
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(n(nc1C1CCOCC1)c1cnccc1)C1CC=CC1
• Canonical SMILES: O1CCC(CC1)c1nc(n(n1)c1cccnc1)C1CC=CC1
• InChI: InChI=1S/C17H20N4O/c1-2-5-14(4-1)17-19-16(13-7-10-22-11-8-13)20-21(17)15-6-3-9-18-12-15/h1-3,6,9,12-14H,4-5,7-8,10-11H2
• InChIKey: VGXYUTALIHQAHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.287388
• LogD (pH = 7.4): 2.3712485
• Log P: 2.3724573
• 摩尔折射率: 86.9705 cm^3
• 极化性: 32.87565 Å^3
• 极化表面积: 52.83 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: 1.72
• LOG S: -2.83
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 3