1-(1-methyl-5-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}-1H-1,3-benzodiazol-2-yl)ethan-1-ol

• ChemBase编号: 823978
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(n(c2c1cc(n1c(c3oc(c4n[nH]cc4)cc3)ncc1)cc2)C)C(O)C
• Canonical SMILES: CC(c1nc2c(n1C)ccc(c2)n1ccnc1c1ccc(o1)c1n[nH]cc1)O
• InChI: InChI=1S/C20H18N6O2/c1-12(27)19-23-15-11-13(3-4-16(15)25(19)2)26-10-9-21-20(26)18-6-5-17(28-18)14-7-8-22-24-14/h3-12,27H,1-2H3,(H,22,24)
• InChIKey: ILYPOQYSDMVDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-5-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-imidazol-1-yl}-1H-1,3-benzodiazol-2-yl)ethan-1-ol
• IUPAC传统名: 1-(1-methyl-5-{2-[5-(1H-pyrazol-3-yl)furan-2-yl]imidazol-1-yl}-1,3-benzodiazol-2-yl)ethanol
• 别名: 1-(1-methyl-5-{2-[5-(1H-pyrazol-3-yl)-2-furyl]-1H-imidazol-1-yl}-1H-benzimidazol-2-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.023198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.376747
• LogD (pH = 7.4): 2.4620504
• Log P: 2.4632032
• 摩尔折射率: 124.272 cm^3
• 极化性: 42.73103 Å^3
• 极化表面积: 97.69 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.23
• 极化表面积: 97.69 Å^2
• 可自由旋转的化学键: 4