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

• ChemBase编号: 352034
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C18H20N6O/c25-18(16-11-15-12-19-8-10-24(15)22-16)21-17(13-23-9-4-7-20-23)14-5-2-1-3-6-14/h1-7,9,11,17,19H,8,10,12-13H2,(H,21,25)
• InChIKey: ZLNHNACNAMECLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.116603
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5272804
• LogD (pH = 7.4): 0.964396
• Log P: 1.1819187
• 摩尔折射率: 116.9962 cm^3
• 极化性: 35.89833 Å^3
• 极化表面积: 76.77 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.41
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5