1-(2-methoxyethyl)-2-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole

• ChemBase编号: 818360
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12c([nH]c(n2)c2n(ccn2)CCOC)c(nn1c1c(C)cccc1)C
• Canonical SMILES: COCCn1ccnc1c1[nH]c2c(n1)n(nc2C)c1ccccc1C
• InChI: InChI=1S/C18H20N6O/c1-12-6-4-5-7-14(12)24-17-15(13(2)22-24)20-16(21-17)18-19-8-9-23(18)10-11-25-3/h4-9H,10-11H2,1-3H3,(H,20,21)
• InChIKey: ZXCHKKUCQWTVMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-2-[3-methyl-1-(2-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-imidazole
• IUPAC传统名: 1-(2-methoxyethyl)-2-[3-methyl-1-(2-methylphenyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]imidazole
• 别名: 5-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-3-methyl-1-(2-methylphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.74256
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3985944
• LogD (pH = 7.4): 2.3215792
• Log P: 2.4616725
• 摩尔折射率: 117.127 cm^3
• 极化性: 37.129536 Å^3
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.31
• 极化表面积: 73.55 Å^2
• 可自由旋转的化学键: 5