(1S)-1-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-2-phenylethan-1-ol

• ChemBase编号: 342711
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c(n(nc1C1CCCC1)CC)[C@H](Cc1ccccc1)O
• Canonical SMILES: CCn1nc(nc1[C@H](Cc1ccccc1)O)C1CCCC1
• InChI: InChI=1S/C17H23N3O/c1-2-20-17(15(21)12-13-8-4-3-5-9-13)18-16(19-20)14-10-6-7-11-14/h3-5,8-9,14-15,21H,2,6-7,10-12H2,1H3/t15-/m0/s1
• InChIKey: COAUDDBBQPZVTD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-2-phenylethan-1-ol
• IUPAC传统名: (1S)-1-(5-cyclopentyl-2-ethyl-1,2,4-triazol-3-yl)-2-phenylethanol
• 别名: (1S)-1-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.311386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.67101
• LogD (pH = 7.4): 3.6710215
• Log P: 3.6710222
• 摩尔折射率: 95.3655 cm^3
• 极化性: 32.069817 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.88
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 5