methyl 5-[2-(4-fluoro-2-methylbenzenesulfonamido)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 521192
• 分子式: C17H19FN4O5S
• 平均质量: 410.4199632
• 单一同位素质量: 410.10601895
• SMILES: S(=O)(=O)(c1c(cc(cc1)F)C)NCC(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)CNS(=O)(=O)c1ccc(cc1C)F
• InChI: InChI=1S/C17H19FN4O5S/c1-11-7-12(18)3-4-15(11)28(25,26)19-9-16(23)21-5-6-22-13(10-21)8-14(20-22)17(24)27-2/h3-4,7-8,19H,5-6,9-10H2,1-2H3
• InChIKey: XUQUBAZIUKINFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(4-fluoro-2-methylbenzenesulfonamido)acetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[2-(4-fluoro-2-methylbenzenesulfonamido)acetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-({[(4-fluoro-2-methylphenyl)sulfonyl]amino}acetyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 9.9387245
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6675912
• LogD (pH = 7.4): 0.6664943
• Log P: 0.66760546
• 摩尔折射率: 109.1482 cm^3
• 极化性: 37.787014 Å^3
• 极化表面积: 110.6 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.57
• 极化表面积: 110.6 Å^2
• 可自由旋转的化学键: 5