5-benzyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 719315
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1ccccc1)NCCc1nncn1C
• InChI: InChI=1S/C19H23N7O/c1-24-14-21-22-18(24)7-8-20-19(27)17-11-16-13-25(9-10-26(16)23-17)12-15-5-3-2-4-6-15/h2-6,11,14H,7-10,12-13H2,1H3,(H,20,27)
• InChIKey: BBJQJOMMUZZKAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-benzyl-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.057357
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.109623305
• LogD (pH = 7.4): 0.44066167
• Log P: 0.45502532
• 摩尔折射率: 116.335 cm^3
• 极化性: 38.63612 Å^3
• 极化表面积: 80.87 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: -0.87
• LOG S: -2.43
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6