(5-{4-phenyl-1-[1-(pyridin-3-yl)propyl]-1H-imidazol-5-yl}furan-2-yl)methanol

• ChemBase编号: 835750
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: n1(c(c2oc(cc2)CO)c(nc1)c1ccccc1)C(c1cnccc1)CC
• Canonical SMILES: OCc1ccc(o1)c1n(cnc1c1ccccc1)C(c1cccnc1)CC
• InChI: InChI=1S/C22H21N3O2/c1-2-19(17-9-6-12-23-13-17)25-15-24-21(16-7-4-3-5-8-16)22(25)20-11-10-18(14-26)27-20/h3-13,15,19,26H,2,14H2,1H3
• InChIKey: NHOSTDHDLRIWED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{4-phenyl-1-[1-(pyridin-3-yl)propyl]-1H-imidazol-5-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{5-phenyl-3-[1-(pyridin-3-yl)propyl]imidazol-4-yl}furan-2-yl)methanol
• 别名: {5-[4-phenyl-1-(1-pyridin-3-ylpropyl)-1H-imidazol-5-yl]-2-furyl}methanol

理论计算性质

JChem

• Acid pKa: 13.74308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.146736
• LogD (pH = 7.4): 3.3346405
• Log P: 3.3375502
• 摩尔折射率: 104.1702 cm^3
• 极化性: 42.56821 Å^3
• 极化表面积: 64.08 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: 1
• Log P: 3.04
• LOG S: -3.12
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6