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

• ChemBase编号: 477626
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c12c(CN(C(=O)C(Cn3nccc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C19H20FN5O/c1-14(10-24-8-2-7-21-24)19(26)23-12-16-9-22-25(18(16)13-23)11-15-3-5-17(20)6-4-15/h2-9,14H,10-13H2,1H3
• InChIKey: AUCXPDSDVBUKNG-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-methyl-3-(1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-methyl-3-(pyrazol-1-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-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): 1.9900519
• LogD (pH = 7.4): 1.9902321
• Log P: 1.9902344
• 摩尔折射率: 118.7126 cm^3
• 极化性: 36.098785 Å^3
• 极化表面积: 55.95 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: 1.39
• LOG S: -2.96
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5