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

• ChemBase编号: 479848
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn2c(c1)CN(c1nc3c(nc1)cccc3)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1cnc2c(n1)cccc2)C
• InChI: InChI=1S/C19H23N7O/c1-24(2)8-7-20-19(27)17-11-14-13-25(9-10-26(14)23-17)18-12-21-15-5-3-4-6-16(15)22-18/h3-6,11-12H,7-10,13H2,1-2H3,(H,20,27)
• InChIKey: KPLYXMGHRFQBNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5073119
• LogD (pH = 7.4): 0.24202357
• Log P: 1.3812003
• 摩尔折射率: 115.2392 cm^3
• 极化性: 40.036877 Å^3
• 极化表面积: 79.18 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: 1
• Log P: 1.8
• LOG S: -3.4
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5