(1S)-1-{1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}-2-phenylethan-1-ol

• ChemBase编号: 703985
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: c1(n(nc(n1)C)CCc1[nH]cnc1)[C@H](Cc1ccccc1)O
• Canonical SMILES: Cc1nn(c(n1)[C@H](Cc1ccccc1)O)CCc1cnc[nH]1
• InChI: InChI=1S/C16H19N5O/c1-12-19-16(15(22)9-13-5-3-2-4-6-13)21(20-12)8-7-14-10-17-11-18-14/h2-6,10-11,15,22H,7-9H2,1H3,(H,17,18)/t15-/m0/s1
• InChIKey: FTCARHGHMNTECW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-1-{1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}-2-phenylethan-1-ol
• IUPAC传统名: (1S)-1-{2-[2-(3H-imidazol-4-yl)ethyl]-5-methyl-1,2,4-triazol-3-yl}-2-phenylethanol
• 别名: (1S)-1-{1-[2-(1H-imidazol-5-yl)ethyl]-3-methyl-1H-1,2,4-triazol-5-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 13.0682535
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5512412
• LogD (pH = 7.4): 1.0766753
• Log P: 1.2542971
• 摩尔折射率: 96.326 cm^3
• 极化性: 31.76891 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 0.82
• LOG S: -2.07
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6