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

• ChemBase编号: 436482
• 分子式: C17H14ClN5O
• 平均质量: 339.77896
• 单一同位素质量: 339.08868777
• SMILES: c12c(nc([nH]2)c2c(ccc(c2)Cl)OC)n(nc1c1ncccc1)C
• Canonical SMILES: COc1ccc(cc1c1[nH]c2c(n1)n(nc2c1ccccn1)C)Cl
• InChI: InChI=1S/C17H14ClN5O/c1-23-17-15(14(22-23)12-5-3-4-8-19-12)20-16(21-17)11-9-10(18)6-7-13(11)24-2/h3-9H,1-2H3,(H,20,21)
• InChIKey: TYWBYVBYGSCPFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.26675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.358964
• LogD (pH = 7.4): 3.3224587
• Log P: 3.3707743
• 摩尔折射率: 112.6789 cm^3
• 极化性: 37.262814 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.75
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6