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

• ChemBase编号: 768124
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: n1n(c(nc1C1CCOCC1)CC1CCC1)c1ccncc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)CC1CCC1)c1ccncc1
• InChI: InChI=1S/C17H22N4O/c1-2-13(3-1)12-16-19-17(14-6-10-22-11-7-14)20-21(16)15-4-8-18-9-5-15/h4-5,8-9,13-14H,1-3,6-7,10-12H2
• InChIKey: RTMDUDRGMTZKCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(cyclobutylmethyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 4-[5-(cyclobutylmethyl)-3-(oxan-4-yl)-1,2,4-triazol-1-yl]pyridine
• 别名: 4-[5-(cyclobutylmethyl)-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): 1.4767058
• LogD (pH = 7.4): 2.1822267
• Log P: 2.442165
• 摩尔折射率: 85.828 cm^3
• 极化性: 33.111446 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 1.96
• LOG S: -3.05
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4