2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-5-methylpyrazine

• ChemBase编号: 783213
• 分子式: C18H16FN5O
• 平均质量: 337.3509432
• 单一同位素质量: 337.13388838
• SMILES: c12c(CN(C(=O)c3ncc(nc3)C)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H16FN5O/c1-12-6-21-16(8-20-12)18(25)23-10-14-7-22-24(17(14)11-23)9-13-2-4-15(19)5-3-13/h2-8H,9-11H2,1H3
• InChIKey: FJYRTUZHKYBDFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazole-5-carbonyl}-5-methylpyrazine
• 别名: 1-(4-fluorobenzyl)-5-[(5-methylpyrazin-2-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 0.39
• LOG S: -1.99
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 1.0438007
• LogD (pH = 7.4): 1.04385
• Log P: 1.0438505
• 摩尔折射率: 101.6126 cm^3
• 极化性: 33.549313 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0