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

• ChemBase编号: 853822
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(nc(nc1C1CCOCC1)c1ccncc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1CCOCC1)c1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-24-17-5-3-2-4-16(17)23-19(15-8-12-25-13-9-15)21-18(22-23)14-6-10-20-11-7-14/h2-7,10-11,15H,8-9,12-13H2,1H3
• InChIKey: AHTYKYRWXNWCBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7613072
• LogD (pH = 7.4): 2.762461
• Log P: 2.7624757
• 摩尔折射率: 106.5026 cm^3
• 极化性: 37.516308 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.08
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4