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

• ChemBase编号: 497451
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c12c(CN(C(=O)c3cc(n[nH]3)C(C)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H20FN5O/c1-12(2)16-7-17(23-22-16)19(26)24-10-14-8-21-25(18(14)11-24)9-13-3-5-15(20)6-4-13/h3-8,12H,9-11H2,1-2H3,(H,22,23)
• InChIKey: PGNDLGBNIJAMDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-3-(propan-2-yl)-1H-pyrazole
• IUPAC传统名: 3-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-5-isopropyl-2H-pyrazole
• 别名: 1-(4-fluorobenzyl)-5-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.711156
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5608788
• LogD (pH = 7.4): 2.558986
• Log P: 2.5610523
• 摩尔折射率: 109.0647 cm^3
• 极化性: 35.817726 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 0.73
• LOG S: -2.4
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4