1-[(4-fluorophenyl)methyl]-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 691859
• 分子式: C18H15FN6
• 平均质量: 334.3503032
• 单一同位素质量: 334.13422273
• SMILES: c12c(CN(c3c4c(ncn3)[nH]cc4)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H15FN6/c19-14-3-1-12(2-4-14)8-25-16-10-24(9-13(16)7-23-25)18-15-5-6-20-17(15)21-11-22-18/h1-7,11H,8-10H2,(H,20,21,22)
• InChIKey: OZRNJJCGXUSQIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-{7H-pyrrolo[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]-7H-pyrrolo[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.554155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4552189
• LogD (pH = 7.4): 2.7380247
• Log P: 2.9091976
• 摩尔折射率: 105.2806 cm^3
• 极化性: 34.58424 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.67
• LOG S: -3.06
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3