1-[(4-fluorophenyl)methyl]-5-[(2S)-oxolane-2-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole

• ChemBase编号: 662310
• 分子式: C17H18FN3O2
• 平均质量: 315.3421232
• 单一同位素质量: 315.13830505
• SMILES: c12c(CN(C2)C(=O)[C@H]2OCCC2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C17H18FN3O2/c18-14-5-3-12(4-6-14)9-21-15-11-20(10-13(15)8-19-21)17(22)16-2-1-7-23-16/h3-6,8,16H,1-2,7,9-11H2/t16-/m0/s1
• InChIKey: RVDFWUHVEOQZRA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-[(2S)-oxolane-2-carbonyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-[(2S)-oxolane-2-carbonyl]-4H,6H-pyrrolo[3,4-c]pyrazole
• 别名: 1-(4-fluorobenzyl)-5-[(2S)-tetrahydrofuran-2-ylcarbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

JChem

• Acid pKa: 19.850782
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5513843
• LogD (pH = 7.4): 1.551432
• Log P: 1.5514326
• 摩尔折射率: 94.7761 cm^3
• 极化性: 31.523132 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.99
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3