{2-ethoxy-5-[4-phenyl-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]phenyl}methanol

• ChemBase编号: 654623
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OCC)CO)Cc1nnn[nH]1
• Canonical SMILES: CCOc1ccc(cc1CO)c1n(cnc1c1ccccc1)Cc1nnn[nH]1
• InChI: InChI=1S/C20H20N6O2/c1-2-28-17-9-8-15(10-16(17)12-27)20-19(14-6-4-3-5-7-14)21-13-26(20)11-18-22-24-25-23-18/h3-10,13,27H,2,11-12H2,1H3,(H,22,23,24,25)
• InChIKey: KNKWDJSRJBPHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-ethoxy-5-[4-phenyl-1-(1H-1,2,3,4-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]phenyl}methanol
• IUPAC传统名: {2-ethoxy-5-[5-phenyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)imidazol-4-yl]phenyl}methanol
• 别名: {2-ethoxy-5-[4-phenyl-1-(1H-tetrazol-5-ylmethyl)-1H-imidazol-5-yl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 4.5449634
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0619199
• LogD (pH = 7.4): 0.5758201
• Log P: 1.1735936
• 摩尔折射率: 107.9153 cm^3
• 极化性: 42.268757 Å^3
• 极化表面积: 101.74 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: 6
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 7