(1S)-1-[1-(3,4-dimethylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol

• ChemBase编号: 682492
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: n1c(n(nc1C(C)C)c1cc(c(cc1)C)C)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1nc(nn1c1ccc(c(c1)C)C)C(C)C)O
• InChI: InChI=1S/C15H21N3O/c1-9(2)14-16-15(12(5)19)18(17-14)13-7-6-10(3)11(4)8-13/h6-9,12,19H,1-5H3/t12-/m0/s1
• InChIKey: YPTPCQVPLFAMDQ-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-[1-(3,4-dimethylphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]ethan-1-ol
• IUPAC传统名: (1S)-1-[2-(3,4-dimethylphenyl)-5-isopropyl-1,2,4-triazol-3-yl]ethanol
• 别名: (1S)-1-[1-(3,4-dimethylphenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]ethanol

理论计算性质

JChem

• Acid pKa: 13.66861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.952022
• LogD (pH = 7.4): 3.952027
• Log P: 3.9520273
• 摩尔折射率: 78.1388 cm^3
• 极化性: 29.796165 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.75
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3