1-{5-[(4-methylphenyl)methanesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase编号: 723372
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(nn2c(c1)CN(S(=O)(=O)Cc1ccc(cc1)C)CC2)C(=O)N1CCCC1
• Canonical SMILES: Cc1ccc(cc1)CS(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)N1CCCC1
• InChI: InChI=1S/C19H24N4O3S/c1-15-4-6-16(7-5-15)14-27(25,26)22-10-11-23-17(13-22)12-18(20-23)19(24)21-8-2-3-9-21/h4-7,12H,2-3,8-11,13-14H2,1H3
• InChIKey: KPWJKCYDPBZZDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(4-methylphenyl)methanesulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC传统名: 1-{5-[(4-methylphenyl)methanesulfonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• 别名: 5-[(4-methylbenzyl)sulfonyl]-2-(pyrrolidin-1-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2926351
• LogD (pH = 7.4): 1.2926359
• Log P: 1.2926359
• 摩尔折射率: 115.1032 cm^3
• 极化性: 39.954445 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.2
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 3