1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 750029
• 分子式: C18H17FN4OS
• 平均质量: 356.4171832
• 单一同位素质量: 356.1107104
• SMILES: c12c(CN(C(=O)Cc3nc(sc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H17FN4OS/c1-12-21-16(11-25-12)6-18(24)22-9-14-7-20-23(17(14)10-22)8-13-2-4-15(19)5-3-13/h2-5,7,11H,6,8-10H2,1H3
• InChIKey: GNAKPHKUTNBIFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-5-[(2-methyl-1,3-thiazol-4-yl)acetyl]-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): 2.1084425
• LogD (pH = 7.4): 2.1098304
• Log P: 2.109848
• 摩尔折射率: 105.0354 cm^3
• 极化性: 35.17407 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.41
• LOG S: -3.0
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4