1-methyl-2-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 733057
• 分子式: C18H14N8O
• 平均质量: 358.35676
• 单一同位素质量: 358.12905711
• SMILES: c1(c2n(c3ccc(Oc4nnn[nH]4)cc3)ccn2)nc2c(n1C)cccc2
• Canonical SMILES: Cn1c2ccccc2nc1c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C18H14N8O/c1-25-15-5-3-2-4-14(15)20-17(25)16-19-10-11-26(16)12-6-8-13(9-7-12)27-18-21-23-24-22-18/h2-11H,1H3,(H,21,22,23,24)
• InChIKey: PFRPROLFXHAPEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-methyl-2-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]imidazol-2-yl}-1,3-benzodiazole
• 别名: 1-methyl-2-{1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 1.5667719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4424143
• LogD (pH = 7.4): 1.4767808
• Log P: 0.8718167
• 摩尔折射率: 130.8553 cm^3
• 极化性: 38.481567 Å^3
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.9
• 极化表面积: 99.33 Å^2
• 可自由旋转的化学键: 4