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

• ChemBase编号: 377165
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCN(C)C)CC2)c(=O)n(ccc1)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cccn(c1=O)C)C
• InChI: InChI=1S/C18H24N6O3/c1-21(2)8-6-19-16(25)15-11-13-12-23(9-10-24(13)20-15)18(27)14-5-4-7-22(3)17(14)26/h4-5,7,11H,6,8-10,12H2,1-3H3,(H,19,25)
• InChIKey: FEYIEFUAEBEPKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-5-(1-methyl-2-oxo-1,2-dihydropyridine-3-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(1-methyl-2-oxopyridine-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: -3.03
• LOG S: -0.64
• 极化表面积: 92.47 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 113.6786 cm^3
• 极化性: 37.82076 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.0444
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.03994
• LogD (pH = 7.4): -2.291356
• Log P: -1.1521889