1-[(4-fluorophenyl)methyl]-5-[4-(propan-2-yloxy)benzoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 768707
• 分子式: C22H22FN3O2
• 平均质量: 379.4273832
• 单一同位素质量: 379.16960518
• SMILES: c12c(CN(C2)C(=O)c2ccc(OC(C)C)cc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H22FN3O2/c1-15(2)28-20-9-5-17(6-10-20)22(27)25-13-18-11-24-26(21(18)14-25)12-16-3-7-19(23)8-4-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: OIYGXXHBWKAFQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-[4-(propan-2-yloxy)benzoyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(4-isopropoxybenzoyl)-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 1-(4-fluorobenzyl)-5-(4-isopropoxybenzoyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5776381
• LogD (pH = 7.4): 3.577686
• Log P: 3.5776865
• 摩尔折射率: 117.3375 cm^3
• 极化性: 39.72632 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.43
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5