3-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}propan-1-ol

• ChemBase编号: 472263
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1c(c(n(c1)CCCO)CCn1nccc1)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C17H20N4O/c22-13-5-10-20-14-18-17(15-6-2-1-3-7-15)16(20)8-12-21-11-4-9-19-21/h1-4,6-7,9,11,14,22H,5,8,10,12-13H2
• InChIKey: DOFFEFWGLGKIPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}propan-1-ol
• IUPAC传统名: 3-{4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazol-1-yl}propan-1-ol
• 别名: 3-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923094
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0687749
• LogD (pH = 7.4): 1.5960523
• Log P: 1.6136793
• 摩尔折射率: 98.0903 cm^3
• 极化性: 34.092987 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.43
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 7