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

• ChemBase编号: 756030
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c12c(CN(c3c(nccn3)OC)C2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: COc1nccnc1N1Cc2c(C1)cnn2Cc1ccc(cc1)F
• InChI: InChI=1S/C17H16FN5O/c1-24-17-16(19-6-7-20-17)22-10-13-8-21-23(15(13)11-22)9-12-2-4-14(18)5-3-12/h2-8H,9-11H2,1H3
• InChIKey: VPLWQIUCSJDIHD-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]pyrazol-5-yl}-3-methoxypyrazine
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}-3-methoxypyrazine
• 别名: 1-(4-fluorobenzyl)-5-(3-methoxypyrazin-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.7
• 极化表面积: 56.07 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3678346
• LogD (pH = 7.4): 2.3679242
• Log P: 2.3679252
• 摩尔折射率: 100.0401 cm^3
• 极化性: 32.597847 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4