2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole

• ChemBase编号: 654527
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(n(C2CC3(OC2)CCCC3)ccn1)c1c(cc(n2nccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1c1nccn1C1COC2(C1)CCCC2)n1cccn1
• InChI: InChI=1S/C21H24N4O/c1-16-13-17(25-11-4-9-23-25)5-6-19(16)20-22-10-12-24(20)18-14-21(26-15-18)7-2-3-8-21/h4-6,9-13,18H,2-3,7-8,14-15H2,1H3
• InChIKey: PUZRLHRDDXDZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-methyl-4-(1H-pyrazol-1-yl)phenyl]-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole
• IUPAC传统名: 2-[2-methyl-4-(pyrazol-1-yl)phenyl]-1-{1-oxaspiro[4.4]nonan-3-yl}imidazole
• 别名: 1-{3-methyl-4-[1-(1-oxaspiro[4.4]non-3-yl)-1H-imidazol-2-yl]phenyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2427583
• LogD (pH = 7.4): 3.8564987
• Log P: 3.882159
• 摩尔折射率: 112.3269 cm^3
• 极化性: 40.146873 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.42
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 3