2-{4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyridine

• ChemBase编号: 746292
• 分子式: C20H15N5S
• 平均质量: 357.4316
• 单一同位素质量: 357.10481651
• SMILES: c12nc([nH]c1cnn2Cc1sccc1)c1ccc(c2ncccc2)cc1
• Canonical SMILES: c1ccc(nc1)c1ccc(cc1)c1[nH]c2c(n1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C20H15N5S/c1-2-10-21-17(5-1)14-6-8-15(9-7-14)19-23-18-12-22-25(20(18)24-19)13-16-4-3-11-26-16/h1-12H,13H2,(H,23,24)
• InChIKey: FBDGHDNPPUGTNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyridine
• IUPAC传统名: 2-{4-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}pyridine
• 别名: 5-(4-pyridin-2-ylphenyl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.278125
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1208315
• LogD (pH = 7.4): 4.170178
• Log P: 4.1759048
• 摩尔折射率: 123.2854 cm^3
• 极化性: 41.14953 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4