N-({5-[(3-methyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

• ChemBase编号: 602432
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n12c(cc(n1)CNC(=O)C)CN(Cc1onc(c1)C)CC2
• Canonical SMILES: CC(=O)NCc1nn2c(c1)CN(CC2)Cc1onc(c1)C
• InChI: InChI=1S/C14H19N5O2/c1-10-5-14(21-17-10)9-18-3-4-19-13(8-18)6-12(16-19)7-15-11(2)20/h5-6H,3-4,7-9H2,1-2H3,(H,15,20)
• InChIKey: IYLVMUGDZDDYGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-[(3-methyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• IUPAC传统名: N-({5-[(3-methyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide
• 别名: N-({5-[(3-methylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.592245
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0507478
• LogD (pH = 7.4): -0.7481593
• Log P: -0.7425444
• 摩尔折射率: 89.3312 cm^3
• 极化性: 29.331238 Å^3
• 极化表面积: 76.19 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: 1
• Log P: -1.95
• LOG S: -0.96
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4