5-(propan-2-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 414780
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C17H25N5O2/c1-4-5-13-8-15(24-20-13)10-18-17(23)16-9-14-11-21(12(2)3)6-7-22(14)19-16/h8-9,12H,4-7,10-11H2,1-3H3,(H,18,23)
• InChIKey: KLDZCZGUBKXLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-isopropyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-isopropyl-N-[(3-propylisoxazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.731735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7112658
• LogD (pH = 7.4): 1.5736682
• Log P: 1.6100228
• 摩尔折射率: 103.9346 cm^3
• 极化性: 34.632668 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.05
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6