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

• ChemBase编号: 325609
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(nnnc1C)c1ccc(n2c(ncc2)c2cc(OCCO)ccc2)cc1
• Canonical SMILES: OCCOc1cccc(c1)c1nccn1c1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C19H18N6O2/c1-14-21-22-23-25(14)17-7-5-16(6-8-17)24-10-9-20-19(24)15-3-2-4-18(13-15)27-12-11-26/h2-10,13,26H,11-12H2,1H3
• InChIKey: PJKXLLVTGDALGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6748875
• LogD (pH = 7.4): 2.0644584
• Log P: 2.0738964
• 摩尔折射率: 123.2391 cm^3
• 极化性: 39.7415 Å^3
• 极化表面积: 90.88 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: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.23
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 6