1-(2-methoxyphenyl)-5-(oxolan-3-yl)-3-(propan-2-yl)-1H-1,2,4-triazole

• ChemBase编号: 695666
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(nc(n1)C(C)C)C1COCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1COCC1)C(C)C
• InChI: InChI=1S/C16H21N3O2/c1-11(2)15-17-16(12-8-9-21-10-12)19(18-15)13-6-4-5-7-14(13)20-3/h4-7,11-12H,8-10H2,1-3H3
• InChIKey: HDCYADIQPNMAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-(oxolan-3-yl)-3-(propan-2-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-isopropyl-1-(2-methoxyphenyl)-5-(oxolan-3-yl)-1,2,4-triazole
• 别名: 3-isopropyl-1-(2-methoxyphenyl)-5-(tetrahydrofuran-3-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): 3.0641522
• LogD (pH = 7.4): 3.064234
• Log P: 3.064235
• 摩尔折射率: 82.3192 cm^3
• 极化性: 31.736341 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: 2.67
• LOG S: -3.58
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 4