5-[1-(4-methylpiperazin-1-yl)propan-2-yl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 637817
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(nn2c(c1)CN(C(CN1CCN(CC1)C)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CN1CCN(CC1)CC(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C21H30N6O/c1-17(15-25-10-8-24(2)9-11-25)26-12-13-27-19(16-26)14-20(23-27)21(28)22-18-6-4-3-5-7-18/h3-7,14,17H,8-13,15-16H2,1-2H3,(H,22,28)
• InChIKey: DULZBQJYGOBECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-methylpiperazin-1-yl)propan-2-yl]-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-[1-(4-methylpiperazin-1-yl)propan-2-yl]-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[1-methyl-2-(4-methylpiperazin-1-yl)ethyl]-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.550956
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4009539
• LogD (pH = 7.4): 0.6013098
• Log P: 1.8510531
• 摩尔折射率: 125.0621 cm^3
• 极化性: 43.054287 Å^3
• 极化表面积: 56.64 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: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.57
• 极化表面积: 56.64 Å^2
• 可自由旋转的化学键: 5