3-[(5-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole

• ChemBase编号: 746033
• 分子式: C18H14FN7OS
• 平均质量: 395.4134632
• 单一同位素质量: 395.09645732
• SMILES: c12nc([nH]c1cnn2Cc1cc(F)ccc1)c1oc(Sc2n(cnn2)C)cc1
• Canonical SMILES: Fc1cccc(c1)Cn1ncc2c1nc([nH]2)c1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C18H14FN7OS/c1-25-10-20-24-18(25)28-15-6-5-14(27-15)16-22-13-8-21-26(17(13)23-16)9-11-3-2-4-12(19)7-11/h2-8,10H,9H2,1H3,(H,22,23)
• InChIKey: XMMCLDCKBIOLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-{1-[(3-fluorophenyl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}furan-2-yl)sulfanyl]-4-methyl-4H-1,2,4-triazole
• IUPAC传统名: 3-[(5-{1-[(3-fluorophenyl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}furan-2-yl)sulfanyl]-4-methyl-1,2,4-triazole
• 别名: 1-(3-fluorobenzyl)-5-{5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.8878646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.754318
• LogD (pH = 7.4): 2.6522818
• Log P: 2.7576137
• 摩尔折射率: 125.8739 cm^3
• 极化性: 39.34883 Å^3
• 极化表面积: 90.35 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: 5
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.69
• 极化表面积: 90.35 Å^2
• 可自由旋转的化学键: 7