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

• ChemBase编号: 777192
• 分子式: C16H21ClN6O
• 平均质量: 348.83054
• 单一同位素质量: 348.146537
• SMILES: c1(nn2c(c1)CN(c1nc(Cl)ccc1)CC2)C(=O)NCCN(C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)c1cccc(n1)Cl)C
• InChI: InChI=1S/C16H21ClN6O/c1-21(2)7-6-18-16(24)13-10-12-11-22(8-9-23(12)20-13)15-5-3-4-14(17)19-15/h3-5,10H,6-9,11H2,1-2H3,(H,18,24)
• InChIKey: WRHQYIKUSQQKAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(6-chloropyridin-2-yl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(6-chloropyridin-2-yl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(6-chloropyridin-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: 14.044565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2262081
• LogD (pH = 7.4): 0.5227453
• Log P: 1.6619172
• 摩尔折射率: 107.556 cm^3
• 极化性: 35.39305 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 1.77
• LOG S: -3.26
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5