1-(5-chloro-2-methoxyphenyl)-5-cyclopentyl-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 446281
• 分子式: C19H24ClN3O2
• 平均质量: 361.86576
• 单一同位素质量: 361.1557047
• SMILES: n1(nc(nc1C1CCCC1)C1CCOCC1)c1cc(ccc1OC)Cl
• Canonical SMILES: COc1ccc(cc1n1nc(nc1C1CCCC1)C1CCOCC1)Cl
• InChI: InChI=1S/C19H24ClN3O2/c1-24-17-7-6-15(20)12-16(17)23-19(14-4-2-3-5-14)21-18(22-23)13-8-10-25-11-9-13/h6-7,12-14H,2-5,8-11H2,1H3
• InChIKey: JDJPSCVNWCUXLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-2-methoxyphenyl)-5-cyclopentyl-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(5-chloro-2-methoxyphenyl)-5-cyclopentyl-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(5-chloro-2-methoxyphenyl)-5-cyclopentyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.272635
• LogD (pH = 7.4): 4.272765
• Log P: 4.2727666
• 摩尔折射率: 99.2788 cm^3
• 极化性: 38.402916 Å^3
• 极化表面积: 49.17 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: 4.09
• LOG S: -5.33
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4