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

• ChemBase编号: 629892
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(nn2c(c1)CN(C(Cn1ncnc1)C)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)Cn1cncn1
• InChI: InChI=1S/C18H21N7O/c1-14(10-24-13-19-12-20-24)23-7-8-25-16(11-23)9-17(22-25)18(26)21-15-5-3-2-4-6-15/h2-6,9,12-14H,7-8,10-11H2,1H3,(H,21,26)
• InChIKey: XVUKCAVVURRRNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.550903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.141006
• LogD (pH = 7.4): 1.5205439
• Log P: 1.5283502
• 摩尔折射率: 123.1594 cm^3
• 极化性: 36.974197 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.71
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5