4-{5-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}-1-methylpiperidine

• ChemBase编号: 481529
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12nc(c3n(c4ccc(cc4)OC)ccn3)[nH]c1cnn2C1CCN(CC1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1[nH]c2c(n1)n(nc2)C1CCN(CC1)C
• InChI: InChI=1S/C20H23N7O/c1-25-10-7-15(8-11-25)27-19-17(13-22-27)23-18(24-19)20-21-9-12-26(20)14-3-5-16(28-2)6-4-14/h3-6,9,12-13,15H,7-8,10-11H2,1-2H3,(H,23,24)
• InChIKey: CJFDDLGEHTXBIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}-1-methylpiperidine
• IUPAC传统名: 4-{5-[1-(4-methoxyphenyl)imidazol-2-yl]-4H-pyrazolo[3,4-d]imidazol-1-yl}-1-methylpiperidine
• 别名: 5-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-1-(1-methyl-4-piperidinyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.8408933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4900594
• LogD (pH = 7.4): 0.0390229
• Log P: 0.4076364
• 摩尔折射率: 149.0037 cm^3
• 极化性: 41.753277 Å^3
• 极化表面积: 76.79 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: 1
• Log P: 2.43
• LOG S: -3.02
• 极化表面积: 76.79 Å^2
• 可自由旋转的化学键: 4