5-hydroxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 399359
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n12c(cc(n1)CNC(=O)c1ncc(nc1)O)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C16H22N6O2/c1-11(2)9-21-3-4-22-13(10-21)5-12(20-22)6-19-16(24)14-7-18-15(23)8-17-14/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,18,23)(H,19,24)
• InChIKey: XDKQRSVTMUQJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-N-{[5-(2-methylpropyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: 5-hydroxy-N-{[5-(2-methylpropyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}pyrazine-2-carboxamide
• 别名: 5-hydroxy-N-[(5-isobutyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.716928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.0500119
• LogD (pH = 7.4): -0.28370565
• Log P: 0.33483067
• 摩尔折射率: 100.8309 cm^3
• 极化性: 33.875366 Å^3
• 极化表面积: 96.17 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: 6
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.99
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 5