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

• ChemBase编号: 744970
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(nn2c(c1)CN(C(=O)C1CNCC1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)C1CNCC1)C
• InChI: InChI=1S/C16H26N6O2/c1-20(2)6-5-18-15(23)14-9-13-11-21(7-8-22(13)19-14)16(24)12-3-4-17-10-12/h9,12,17H,3-8,10-11H2,1-2H3,(H,18,23)
• InChIKey: HELIXPGWQWPUPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -7.510674
• LogD (pH = 7.4): -5.3926244
• Log P: -1.388399
• 摩尔折射率: 102.9826 cm^3
• 极化性: 34.91331 Å^3
• 极化表面积: 82.5 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: 2
• Log P: -2.41
• LOG S: -0.89
• 极化表面积: 82.5 Å^2
• 可自由旋转的化学键: 5