methyl 5-{[(3-fluorophenyl)methyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 611628
• 分子式: C16H17FN4O3
• 平均质量: 332.3295832
• 单一同位素质量: 332.12846864
• SMILES: c1(nn2c(c1)CN(C(=O)NCc1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)NCc1cccc(c1)F
• InChI: InChI=1S/C16H17FN4O3/c1-24-15(22)14-8-13-10-20(5-6-21(13)19-14)16(23)18-9-11-3-2-4-12(17)7-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,18,23)
• InChIKey: XNHPVCYONZYCES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[(3-fluorophenyl)methyl]carbamoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[(3-fluorophenyl)methyl]carbamoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[(3-fluorobenzyl)amino]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.885685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2645059
• LogD (pH = 7.4): 1.2645059
• Log P: 1.264506
• 摩尔折射率: 95.7395 cm^3
• 极化性: 31.76016 Å^3
• 极化表面积: 76.46 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: 1.83
• LOG S: -3.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4