N-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 774838
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nn2c(c1)CN(C(=O)CC(C)(C)C)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)CC(C)(C)C)C
• InChI: InChI=1S/C17H29N5O2/c1-17(2,3)11-15(23)21-8-9-22-13(12-21)10-14(19-22)16(24)18-6-7-20(4)5/h10H,6-9,11-12H2,1-5H3,(H,18,24)
• InChIKey: HREHHCPVEOWJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-(3,3-dimethylbutanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.358896
• LogD (pH = 7.4): -0.61031204
• Log P: 0.5288551
• 摩尔折射率: 105.5576 cm^3
• 极化性: 35.939323 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -2.03
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6