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

• ChemBase编号: 770218
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCO)CC2)c2n(nc1)cccc2
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C17H18N6O3/c24-8-4-18-16(25)14-9-12-11-21(6-7-22(12)20-14)17(26)13-10-19-23-5-2-1-3-15(13)23/h1-3,5,9-10,24H,4,6-8,11H2,(H,18,25)
• InChIKey: WJGPTNUKGWNVOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5279621
• LogD (pH = 7.4): -0.52795076
• Log P: -0.5279505
• 摩尔折射率: 116.1696 cm^3
• 极化性: 35.199352 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: -0.29
• LOG S: -2.85
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 4