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

• ChemBase编号: 725615
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c12c(CN(C2)C(=O)CN2CCCCC2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)CN1CCCCC1
• InChI: InChI=1S/C19H23FN4O/c20-17-6-4-15(5-7-17)11-24-18-13-23(12-16(18)10-21-24)19(25)14-22-8-2-1-3-9-22/h4-7,10H,1-3,8-9,11-14H2
• InChIKey: QWPFBWSMLLCZBS-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-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-2-(piperidin-1-yl)ethanone
• 别名: 1-(4-fluorobenzyl)-5-(piperidin-1-ylacetyl)-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): -0.26639363
• LogD (pH = 7.4): 1.4182134
• Log P: 1.849665
• 摩尔折射率: 106.6074 cm^3
• 极化性: 35.99995 Å^3
• 极化表面积: 41.37 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: 2.14
• LOG S: -3.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4