N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 356861
• 分子式: C17H26N6O3
• 平均质量: 362.42674
• 单一同位素质量: 362.20663872
• SMILES: c12n(nc(c1)CNC(=O)C1CN(C(=O)C1)CC)CCN(C(=O)N(C)C)C2
• Canonical SMILES: CCN1CC(CC1=O)C(=O)NCc1nn2c(c1)CN(CC2)C(=O)N(C)C
• InChI: InChI=1S/C17H26N6O3/c1-4-21-10-12(7-15(21)24)16(25)18-9-13-8-14-11-22(17(26)20(2)3)5-6-23(14)19-13/h8,12H,4-7,9-11H2,1-3H3,(H,18,25)
• InChIKey: KQNMLUWPJJKUDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-{[5-(dimethylcarbamoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}-1-ethyl-5-oxopyrrolidine-3-carboxamide
• 别名: 2-({[(1-ethyl-5-oxopyrrolidin-3-yl)carbonyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 13.994727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9393885
• LogD (pH = 7.4): -1.9393613
• Log P: -1.9393609
• 摩尔折射率: 106.8943 cm^3
• 极化性: 36.308243 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.99
• LOG S: -1.45
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 4