4,5-dimethyl-2-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase编号: 829855
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(nc(on1)CCc1nc2c([nH]1)ccc(c2C)C)c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)CCc1[nH]c2c(n1)c(C)c(cc2)C
• InChI: InChI=1S/C18H18N6O/c1-10-4-6-13-17(12(10)3)20-15(19-13)8-9-16-21-18(24-25-16)14-7-5-11(2)22-23-14/h4-7H,8-9H2,1-3H3,(H,19,20)
• InChIKey: NYZFQQLHCKVOFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-2-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{2-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,3-benzodiazole
• 别名: 4,5-dimethyl-2-{2-[3-(6-methyl-3-pyridazinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 13.208316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9594669
• LogD (pH = 7.4): 2.9685743
• Log P: 3.064815
• 摩尔折射率: 106.193 cm^3
• 极化性: 36.672115 Å^3
• 极化表面积: 93.38 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: 3.2
• LOG S: -4.36
• 极化表面积: 93.38 Å^2
• 可自由旋转的化学键: 4