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

• ChemBase编号: 714128
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(nc(nn1c1ccc(cc1)OC)c1ccncc1)C1(OCCC1)C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1C1(C)CCCO1)c1ccncc1
• InChI: InChI=1S/C19H20N4O2/c1-19(10-3-13-25-19)18-21-17(14-8-11-20-12-9-14)22-23(18)15-4-6-16(24-2)7-5-15/h4-9,11-12H,3,10,13H2,1-2H3
• InChIKey: BDGYEXYOFTZCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-5-(2-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[1-(4-methoxyphenyl)-5-(2-methyloxolan-2-yl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[1-(4-methoxyphenyl)-5-(2-methyltetrahydrofuran-2-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): 3.0463138
• LogD (pH = 7.4): 3.0473676
• Log P: 3.047381
• 摩尔折射率: 106.2049 cm^3
• 极化性: 37.58661 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: 2.9
• LOG S: -4.13
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4