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

• ChemBase编号: 860919
• 分子式: C17H17FN6O
• 平均质量: 340.3548832
• 单一同位素质量: 340.14478741
• SMILES: c12c(CN(C(=O)C(n3ncnc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: CC(n1ncnc1)C(=O)N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6O/c1-12(24-11-19-10-21-24)17(25)22-8-14-6-20-23(16(14)9-22)7-13-2-4-15(18)5-3-13/h2-6,10-12H,7-9H2,1H3
• InChIKey: NTGRYXKLGIWNKG-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-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 1-(4-fluorobenzyl)-5-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0922401
• LogD (pH = 7.4): 1.092477
• Log P: 1.09248
• 摩尔折射率: 113.1067 cm^3
• 极化性: 33.418465 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.25
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4