4-methyl-5-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H-pyrazolo[3,4-d]imidazol-5-yl)-1H-imidazole

• ChemBase编号: 572196
• 分子式: C16H13F3N6
• 平均质量: 346.3098296
• 单一同位素质量: 346.11537911
• SMILES: c12nc(c3c(nc[nH]3)C)[nH]c1cnn2Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1nc[nH]c1c1[nH]c2c(n1)n(nc2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H13F3N6/c1-9-13(21-8-20-9)14-23-12-6-22-25(15(12)24-14)7-10-4-2-3-5-11(10)16(17,18)19/h2-6,8H,7H2,1H3,(H,20,21)(H,23,24)
• InChIKey: QXFMLOUKSBTMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.864154
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9357532
• LogD (pH = 7.4): 2.2388864
• Log P: 2.25837
• 摩尔折射率: 107.1857 cm^3
• 极化性: 32.030693 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 3