1-(4-chloro-2-methylphenyl)-5-[(2-methoxyethoxy)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole

• ChemBase编号: 556685
• 分子式: C18H24ClN3O3
• 平均质量: 365.85446
• 单一同位素质量: 365.15061932
• SMILES: n1(nc(nc1COCCOC)C1CCOCC1)c1c(cc(cc1)Cl)C
• Canonical SMILES: COCCOCc1nc(nn1c1ccc(cc1C)Cl)C1CCOCC1
• InChI: InChI=1S/C18H24ClN3O3/c1-13-11-15(19)3-4-16(13)22-17(12-25-10-9-23-2)20-18(21-22)14-5-7-24-8-6-14/h3-4,11,14H,5-10,12H2,1-2H3
• InChIKey: DMFOFHBEQHGOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-2-methylphenyl)-5-[(2-methoxyethoxy)methyl]-3-(oxan-4-yl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(4-chloro-2-methylphenyl)-5-[(2-methoxyethoxy)methyl]-3-(oxan-4-yl)-1,2,4-triazole
• 别名: 1-(4-chloro-2-methylphenyl)-5-[(2-methoxyethoxy)methyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.064341
• LogD (pH = 7.4): 3.0643466
• Log P: 3.0643466
• 摩尔折射率: 98.7525 cm^3
• 极化性: 38.00397 Å^3
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7
• 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: -4.29
• 极化表面积: 58.4 Å^2
• 可自由旋转的化学键: 7