(R)-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl](phenyl)methanol

• ChemBase编号: 818282
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(nc(nn1c1cc(c(cc1)C)C)C1CC1)[C@@H](c1ccccc1)O
• Canonical SMILES: O[C@@H](c1nc(nn1c1ccc(c(c1)C)C)C1CC1)c1ccccc1
• InChI: InChI=1S/C20H21N3O/c1-13-8-11-17(12-14(13)2)23-20(21-19(22-23)16-9-10-16)18(24)15-6-4-3-5-7-15/h3-8,11-12,16,18,24H,9-10H2,1-2H3/t18-/m1/s1
• InChIKey: KMXGUXGEUSVHIZ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (R)-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl](phenyl)methanol
• IUPAC传统名: (R)-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl](phenyl)methanol
• 别名: (R)-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl](phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.6692095
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.857646
• LogD (pH = 7.4): 4.8576474
• Log P: 4.85765
• 摩尔折射率: 96.2006 cm^3
• 极化性: 36.828304 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -4.66
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4