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

• ChemBase编号: 837242
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(nn2c(c1)CN(Cc1c(C#N)cccc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H19N5O/c22-13-16-6-4-5-7-17(16)14-25-10-11-26-19(15-25)12-20(24-26)21(27)23-18-8-2-1-3-9-18/h1-9,12H,10-11,14-15H2,(H,23,27)
• InChIKey: NERQGGYORWQEEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.550901
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0956805
• LogD (pH = 7.4): 3.1485627
• Log P: 3.1492832
• 摩尔折射率: 116.9083 cm^3
• 极化性: 39.259106 Å^3
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.34
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 4