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

• ChemBase编号: 757961
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCCNc1cnccc1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(CCCNc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C22H22N4O2/c27-15-19-9-10-20(28-19)22-21(17-6-2-1-3-7-17)25-16-26(22)13-5-12-24-18-8-4-11-23-14-18/h1-4,6-11,14,16,24,27H,5,12-13,15H2
• InChIKey: PHCBWVALENOKQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743931
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6513327
• LogD (pH = 7.4): 2.0014186
• Log P: 2.0084383
• 摩尔折射率: 109.763 cm^3
• 极化性: 43.689297 Å^3
• 极化表面积: 76.11 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: 3.2
• LOG S: -4.66
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 8