N-[1-(4-methanesulfonylphenyl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 729643
• 分子式: C19H26N4O3S
• 平均质量: 390.49974
• 单一同位素质量: 390.17256171
• SMILES: n12nc(cc1CNCC2)CCC(=O)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)NC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H26N4O3S/c1-3-18(14-4-7-17(8-5-14)27(2,25)26)21-19(24)9-6-15-12-16-13-20-10-11-23(16)22-15/h4-5,7-8,12,18,20H,3,6,9-11,13H2,1-2H3,(H,21,24)
• InChIKey: ZZPGZKJTNIBEBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-methanesulfonylphenyl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC传统名: N-[1-(4-methanesulfonylphenyl)propyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• 别名: N-{1-[4-(methylsulfonyl)phenyl]propyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.823949
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5275569
• LogD (pH = 7.4): 0.14626318
• Log P: 0.58477634
• 摩尔折射率: 115.8806 cm^3
• 极化性: 41.215427 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.6
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7