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

• ChemBase编号: 585547
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c12c(nc([nH]2)c2ccc(OCc3ncccc3)cc2)n(nc1C(C)C)C
• Canonical SMILES: CC(c1nn(c2c1[nH]c(n2)c1ccc(cc1)OCc1ccccn1)C)C
• InChI: InChI=1S/C20H21N5O/c1-13(2)17-18-20(25(3)24-17)23-19(22-18)14-7-9-16(10-8-14)26-12-15-6-4-5-11-21-15/h4-11,13H,12H2,1-3H3,(H,22,23)
• InChIKey: QLGUXRMQGCUWOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.20931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.483535
• LogD (pH = 7.4): 3.5221887
• Log P: 3.5286407
• 摩尔折射率: 121.3652 cm^3
• 极化性: 39.476135 Å^3
• 极化表面积: 68.62 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: 4.0
• LOG S: -3.85
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5