1-[(4-fluorophenyl)methyl]-5-{thieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 855360
• 分子式: C18H14FN5S
• 平均质量: 351.4006632
• 单一同位素质量: 351.09539469
• SMILES: c12c(CN(c3c4c(ncn3)scc4)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncnc2c1ccs2
• InChI: InChI=1S/C18H14FN5S/c19-14-3-1-12(2-4-14)8-24-16-10-23(9-13(16)7-22-24)17-15-5-6-25-18(15)21-11-20-17/h1-7,11H,8-10H2
• InChIKey: AVUOBTVXGGJDRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-{thieno[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-{thieno[2,3-d]pyrimidin-4-yl}-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 4-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6769423
• LogD (pH = 7.4): 3.6863391
• Log P: 3.6864603
• 摩尔折射率: 107.5342 cm^3
• 极化性: 35.570656 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.77
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 3