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

• ChemBase编号: 332446
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C19H22N6O/c26-19(21-7-6-16-11-20-14-22-16)18-10-17-13-24(8-9-25(17)23-18)12-15-4-2-1-3-5-15/h1-5,10-11,14H,6-9,12-13H2,(H,20,22)(H,21,26)
• InChIKey: RDJBPPNGYKUVTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.056362
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15346913
• LogD (pH = 7.4): 1.1337184
• Log P: 1.2001064
• 摩尔折射率: 111.3729 cm^3
• 极化性: 37.743877 Å^3
• 极化表面积: 78.84 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.61
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6