2-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol

• ChemBase编号: 594583
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(c(ncn1CCCc1c([nH]nc1C)C)c1ccccc1)c1c(OCCO)cccc1
• Canonical SMILES: OCCOc1ccccc1c1n(CCCc2c(C)n[nH]c2C)cnc1c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c1-18-21(19(2)28-27-18)12-8-14-29-17-26-24(20-9-4-3-5-10-20)25(29)22-11-6-7-13-23(22)31-16-15-30/h3-7,9-11,13,17,30H,8,12,14-16H2,1-2H3,(H,27,28)
• InChIKey: KHRBIRBHDGCNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(2-{3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-5-phenylimidazol-4-yl}phenoxy)ethanol
• 别名: 2-(2-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-4-phenyl-1H-imidazol-5-yl}phenoxy)ethanol

理论计算性质

JChem

• Acid pKa: 15.081137
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7534049
• LogD (pH = 7.4): 3.9210837
• Log P: 3.9237993
• 摩尔折射率: 123.8401 cm^3
• 极化性: 49.367558 Å^3
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.75
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 9