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

• ChemBase编号: 548126
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nn2c(c1)CN(c1c(C#N)cccn1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCn2c(C1)cc(n2)C(=O)NCCN(C)C
• InChI: InChI=1S/C17H21N7O/c1-22(2)7-6-20-17(25)15-10-14-12-23(8-9-24(14)21-15)16-13(11-18)4-3-5-19-16/h3-5,10H,6-9,12H2,1-2H3,(H,20,25)
• InChIKey: GHYZBWPYDJMUEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.044563
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1947405
• LogD (pH = 7.4): -0.44538546
• Log P: 0.6937915
• 摩尔折射率: 107.4115 cm^3
• 极化性: 35.276993 Å^3
• 极化表面积: 90.08 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: -1.17
• LOG S: -2.25
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 5