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

• ChemBase编号: 692798
• 分子式: C17H14F2N4
• 平均质量: 312.3166664
• 单一同位素质量: 312.11865291
• SMILES: c12c(CN(C2)c2ncccc2F)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1ncccc1F
• InChI: InChI=1S/C17H14F2N4/c18-14-5-3-12(4-6-14)9-23-16-11-22(10-13(16)8-21-23)17-15(19)2-1-7-20-17/h1-8H,9-11H2
• InChIKey: IOPLAXOOHXLPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine
• IUPAC传统名: 3-fluoro-2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyridine
• 别名: 1-(4-fluorobenzyl)-5-(3-fluoropyridin-2-yl)-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): 3.2780004
• LogD (pH = 7.4): 3.2913404
• Log P: 3.2915134
• 摩尔折射率: 95.6367 cm^3
• 极化性: 30.634352 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.43
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3