5-[(R)-methoxy(phenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 637692
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c1(n(nc(n1)C)c1ccc(cc1)OC)[C@@H](c1ccccc1)OC
• Canonical SMILES: CO[C@@H](c1nc(nn1c1ccc(cc1)OC)C)c1ccccc1
• InChI: InChI=1S/C18H19N3O2/c1-13-19-18(17(23-3)14-7-5-4-6-8-14)21(20-13)15-9-11-16(22-2)12-10-15/h4-12,17H,1-3H3/t17-/m1/s1
• InChIKey: PKWHHYBKUSMUMB-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(R)-methoxy(phenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 5-[(R)-methoxy(phenyl)methyl]-1-(4-methoxyphenyl)-3-methyl-1,2,4-triazole
• 别名: 1-(4-methoxyphenyl)-5-[(R)-methoxy(phenyl)methyl]-3-methyl-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): 3.5196283
• LogD (pH = 7.4): 3.519634
• Log P: 3.519634
• 摩尔折射率: 89.9334 cm^3
• 极化性: 34.762444 Å^3
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -4.15
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5