5-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 380222
• 分子式: C18H19FN6O3
• 平均质量: 386.3802632
• 单一同位素质量: 386.15026672
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1Cc2n(nc(c2)C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C18H19FN6O3/c1-11-3-2-5-24-15(19)14(21-16(11)24)18(28)23-6-7-25-12(10-23)9-13(22-25)17(27)20-4-8-26/h2-3,5,9,26H,4,6-8,10H2,1H3,(H,20,27)
• InChIKey: DJLQILSJHMRFET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(2-hydroxyethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-N-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-N-(2-hydroxyethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.0185175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.3409794
• LogD (pH = 7.4): -0.3408481
• Log P: -0.34084633
• 摩尔折射率: 110.9682 cm^3
• 极化性: 36.085827 Å^3
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -3.25
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 4