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

• ChemBase编号: 562117
• 分子式: C20H17N7O
• 平均质量: 371.39528
• 单一同位素质量: 371.1494582
• SMILES: c12c(nc([nH]2)c2n(c3ccc(cc3)OC)ccn2)n(nc1c1ncccc1)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1[nH]c2c(n1)n(nc2c1ccccn1)C
• InChI: InChI=1S/C20H17N7O/c1-26-19-17(16(25-26)15-5-3-4-10-21-15)23-18(24-19)20-22-11-12-27(20)13-6-8-14(28-2)9-7-13/h3-12H,1-2H3,(H,23,24)
• InChIKey: QQTUPXOLCVTSBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.2205224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.867819
• LogD (pH = 7.4): 2.5805292
• Log P: 2.9074388
• 摩尔折射率: 145.7879 cm^3
• 极化性: 41.82873 Å^3
• 极化表面积: 86.44 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: 3.37
• LOG S: -4.79
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 4