methyl 5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 415254
• 分子式: C17H19FN4O3
• 平均质量: 346.3561632
• 单一同位素质量: 346.14411871
• SMILES: c1(nn2c(c1)CN(C(=O)NCCc1ccc(F)cc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)NCCc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN4O3/c1-25-16(23)15-10-14-11-21(8-9-22(14)20-15)17(24)19-7-6-12-2-4-13(18)5-3-12/h2-5,10H,6-9,11H2,1H3,(H,19,24)
• InChIKey: YIERKJJUTFEHSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[2-(4-fluorophenyl)ethyl]carbamoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-({[2-(4-fluorophenyl)ethyl]amino}carbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.135111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.553167
• LogD (pH = 7.4): 1.5531672
• Log P: 1.5531672
• 摩尔折射率: 100.4945 cm^3
• 极化性: 33.58744 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -3.6
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5