2-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 369343
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c12n(nc(c1)CCC(=O)NCCN(C)C)CCN(C(=O)NCCC)C2
• Canonical SMILES: CCCNC(=O)N1CCn2c(C1)cc(n2)CCC(=O)NCCN(C)C
• InChI: InChI=1S/C17H30N6O2/c1-4-7-19-17(25)22-10-11-23-15(13-22)12-14(20-23)5-6-16(24)18-8-9-21(2)3/h12H,4-11,13H2,1-3H3,(H,18,24)(H,19,25)
• InChIKey: QRPBGZZREGBCRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)-N-propyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-(2-{[2-(dimethylamino)ethyl]carbamoyl}ethyl)-N-propyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-(3-{[2-(dimethylamino)ethyl]amino}-3-oxopropyl)-N-propyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.8293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.4092522
• LogD (pH = 7.4): -1.6607108
• Log P: -0.52105504
• 摩尔折射率: 108.7526 cm^3
• 极化性: 37.28816 Å^3
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.56
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 8