N,N-dimethyl-2-{[2-(propan-2-yloxy)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 507790
• 分子式: C16H27N5O3
• 平均质量: 337.41728
• 单一同位素质量: 337.21138975
• SMILES: c12n(nc(c1)CNC(=O)C(OC(C)C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CC(OC(C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C)C)C
• InChI: InChI=1S/C16H27N5O3/c1-11(2)24-12(3)15(22)17-9-13-8-14-10-20(16(23)19(4)5)6-7-21(14)18-13/h8,11-12H,6-7,9-10H2,1-5H3,(H,17,22)
• InChIKey: PARYMMWDLJUCEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-{[2-(propan-2-yloxy)propanamido]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[(2-isopropoxypropanamido)methyl]-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-{[(2-isopropoxypropanoyl)amino]methyl}-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.21942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37423527
• LogD (pH = 7.4): -0.37420857
• Log P: -0.37420765
• 摩尔折射率: 101.6636 cm^3
• 极化性: 34.64575 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.4
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5