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

• ChemBase编号: 843124
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c12c(CN(C(=O)C3(CNCCC3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)C1(C)CCCNC1
• InChI: InChI=1S/C19H23FN4O/c1-19(7-2-8-21-13-19)18(25)23-11-15-9-22-24(17(15)12-23)10-14-3-5-16(20)6-4-14/h3-6,9,21H,2,7-8,10-13H2,1H3
• InChIKey: DGTGOSNTOAJKMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 35.99995 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2788455
• LogD (pH = 7.4): -0.3834466
• Log P: 1.9233001
• 摩尔折射率: 105.815 cm^3

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.04