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

• ChemBase编号: 475746
• 分子式: C17H15FN6O
• 平均质量: 338.3390032
• 单一同位素质量: 338.12913735
• SMILES: c12c(CN(C2)c2nc(C(=O)N)cnc2)cnn1Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cn1ncc2c1CN(C2)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C17H15FN6O/c18-13-3-1-11(2-4-13)8-24-15-10-23(9-12(15)5-21-24)16-7-20-6-14(22-16)17(19)25/h1-7H,8-10H2,(H2,19,25)
• InChIKey: WGVWZNIJVPSHSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[(4-fluorophenyl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{1-[(4-fluorophenyl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl}pyrazine-2-carboxamide
• 别名: 6-[1-(4-fluorobenzyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.188399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1675804
• LogD (pH = 7.4): 1.1676296
• Log P: 1.1676296
• 摩尔折射率: 101.9698 cm^3
• 极化性: 32.951427 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.85
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4