2-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-6-(methoxymethyl)pyridine

• ChemBase编号: 791016
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: n1(c(nc(n1)C1CC1)c1nc(COC)ccc1)c1c(OC)cccc1
• Canonical SMILES: COCc1cccc(n1)c1nc(nn1c1ccccc1OC)C1CC1
• InChI: InChI=1S/C19H20N4O2/c1-24-12-14-6-5-7-15(20-14)19-21-18(13-10-11-13)22-23(19)16-8-3-4-9-17(16)25-2/h3-9,13H,10-12H2,1-2H3
• InChIKey: NAGDLYIOEVEXMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-6-(methoxymethyl)pyridine
• IUPAC传统名: 2-[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-6-(methoxymethyl)pyridine
• 别名: 2-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-6-(methoxymethyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5316913
• LogD (pH = 7.4): 3.5316918
• Log P: 3.5316918
• 摩尔折射率: 105.6982 cm^3
• 极化性: 37.513958 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.85
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 6