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

• ChemBase编号: 787361
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]ccc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc[nH]1)C
• InChI: InChI=1S/C16H22N6O2/c1-20(2)7-6-18-15(23)14-10-12-11-21(8-9-22(12)19-14)16(24)13-4-3-5-17-13/h3-5,10,17H,6-9,11H2,1-2H3,(H,18,23)
• InChIKey: CMWLIWGOVGGZHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.570748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.237007
• LogD (pH = 7.4): -1.4884233
• Log P: -0.34925595
• 摩尔折射率: 102.6128 cm^3
• 极化性: 33.84732 Å^3
• 极化表面积: 86.26 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: 2
• Log P: -3.36
• LOG S: -0.05
• 极化表面积: 86.26 Å^2
• 可自由旋转的化学键: 5