5-[2-(3-fluoro-5-methylphenyl)-1H-imidazol-1-yl]-4-methylpentane-1,4-diol

• ChemBase编号: 335223
• 分子式: C16H21FN2O2
• 平均质量: 292.3485432
• 单一同位素质量: 292.15870614
• SMILES: c1(n(CC(O)(CCCO)C)ccn1)c1cc(cc(c1)C)F
• Canonical SMILES: OCCCC(Cn1ccnc1c1cc(C)cc(c1)F)(O)C
• InChI: InChI=1S/C16H21FN2O2/c1-12-8-13(10-14(17)9-12)15-18-5-6-19(15)11-16(2,21)4-3-7-20/h5-6,8-10,20-21H,3-4,7,11H2,1-2H3
• InChIKey: HKKIEOOSTKFEKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-fluoro-5-methylphenyl)-1H-imidazol-1-yl]-4-methylpentane-1,4-diol
• IUPAC传统名: 5-[2-(3-fluoro-5-methylphenyl)imidazol-1-yl]-4-methylpentane-1,4-diol
• 别名: 5-[2-(3-fluoro-5-methylphenyl)-1H-imidazol-1-yl]-4-methylpentane-1,4-diol

理论计算性质

JChem

• Acid pKa: 14.582103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.744558
• LogD (pH = 7.4): 2.2788801
• Log P: 2.2968075
• 摩尔折射率: 90.6717 cm^3
• 极化性: 31.03862 Å^3
• 极化表面积: 58.28 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.67
• 极化表面积: 58.28 Å^2
• 可自由旋转的化学键: 6