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

• ChemBase编号: 718299
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nn2c(c1)CN(Cc1ncnn1CC)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CCn1ncnc1CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H21N7O/c1-2-24-17(19-13-20-24)12-23-8-9-25-15(11-23)10-16(22-25)18(26)21-14-6-4-3-5-7-14/h3-7,10,13H,2,8-9,11-12H2,1H3,(H,21,26)
• InChIKey: VKUCIELWDMIONS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.22
• LOG S: -2.8
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 123.3398 cm^3
• 极化性: 36.972084 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.550892
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4565501
• LogD (pH = 7.4): 1.4643979
• Log P: 1.4645019