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

• ChemBase编号: 654348
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: c1(c2oc(cc2)CO)c(ncn1CCNc1cnccc1)c1ccccc1
• Canonical SMILES: OCc1ccc(o1)c1n(CCNc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C21H20N4O2/c26-14-18-8-9-19(27-18)21-20(16-5-2-1-3-6-16)24-15-25(21)12-11-23-17-7-4-10-22-13-17/h1-10,13,15,23,26H,11-12,14H2
• InChIKey: KXSQWKVQLNNTAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74382
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6326555
• LogD (pH = 7.4): 1.9426951
• Log P: 1.9484786
• 摩尔折射率: 104.8976 cm^3
• 极化性: 41.843113 Å^3
• 极化表面积: 76.11 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: 4
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.25
• 极化表面积: 76.11 Å^2
• 可自由旋转的化学键: 7