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

• ChemBase编号: 846336
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H20N6O/c1-2-5-19-6-4-16-13(19)10-17-14(21)12-8-11-9-15-3-7-20(11)18-12/h4,6,8,15H,2-3,5,7,9-10H2,1H3,(H,17,21)
• InChIKey: VLSSBXBOWOJWNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.968506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2950952
• LogD (pH = 7.4): -0.28405887
• Log P: -0.049726468
• 摩尔折射率: 90.7847 cm^3
• 极化性: 29.936705 Å^3
• 极化表面积: 76.77 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: 2
• Log P: -0.26
• LOG S: -2.39
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5