3-cyclopropyl-5-[1-(methoxymethyl)cyclobutyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole

• ChemBase编号: 318922
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(n(nc1C1CC1)c1ccc(cc1)OC)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)c1nc(nn1c1ccc(cc1)OC)C1CC1
• InChI: InChI=1S/C18H23N3O2/c1-22-12-18(10-3-11-18)17-19-16(13-4-5-13)20-21(17)14-6-8-15(23-2)9-7-14/h6-9,13H,3-5,10-12H2,1-2H3
• InChIKey: DXCOCQISLFJFBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[1-(methoxymethyl)cyclobutyl]-1-(4-methoxyphenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[1-(methoxymethyl)cyclobutyl]-1-(4-methoxyphenyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[1-(methoxymethyl)cyclobutyl]-1-(4-methoxyphenyl)-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): 3.6013775
• LogD (pH = 7.4): 3.6014388
• Log P: 3.6014395
• 摩尔折射率: 89.5484 cm^3
• 极化性: 34.68321 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.05
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 6