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

• ChemBase编号: 711399
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)NC(=O)c1nn2c(c1)CN(CC2)C
• InChI: InChI=1S/C19H23N7O/c1-24-9-10-26-16(13-24)11-17(23-26)19(27)22-15-4-7-25(8-5-15)18-14(12-20)3-2-6-21-18/h2-3,6,11,15H,4-5,7-10,13H2,1H3,(H,22,27)
• InChIKey: QGCIIUSOPPNPJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.690717
• Log P: 0.7019531
• 摩尔折射率: 114.8435 cm^3
• 极化性: 38.228687 Å^3
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.166734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.21270564

Provided by Chembridge

• Log P: 0.23
• LOG S: -3.64
• 极化表面积: 90.08 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1