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

• ChemBase编号: 775424
• 分子式: C16H10F3N5
• 平均质量: 329.2793096
• 单一同位素质量: 329.08883001
• SMILES: c12c(nc([nH]2)c2cc(c(c(c2)F)F)F)n(nc1c1ncccc1)C
• Canonical SMILES: Fc1c(F)cc(cc1F)c1[nH]c2c(n1)n(nc2c1ccccn1)C
• InChI: InChI=1S/C16H10F3N5/c1-24-16-14(13(23-24)11-4-2-3-5-20-11)21-15(22-16)8-6-9(17)12(19)10(18)7-8/h2-7H,1H3,(H,21,22)
• InChIKey: FOLWIRRKVILSHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.530281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3333313
• LogD (pH = 7.4): 3.3251493
• Log P: 3.3525066
• 摩尔折射率: 102.0601 cm^3
• 极化性: 31.881157 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.64
• LOG S: -4.71
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 2