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

• ChemBase编号: 559569
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n12c(cc(n1)CNC(=O)c1c3c(ncc1)cccc3)CN(CC2)CC(C)C
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNC(=O)c1ccnc2c1cccc2)C
• InChI: InChI=1S/C21H25N5O/c1-15(2)13-25-9-10-26-17(14-25)11-16(24-26)12-23-21(27)19-7-8-22-20-6-4-3-5-18(19)20/h3-8,11,15H,9-10,12-14H2,1-2H3,(H,23,27)
• InChIKey: JGZWAIJLFKAYPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.804737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13541785
• LogD (pH = 7.4): 1.6337594
• Log P: 2.373198
• 摩尔折射率: 117.1436 cm^3
• 极化性: 41.637745 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.54
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5