1-ethyl-4-[(5-{pyrazolo[1,5-a]pyridine-7-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]piperazine

• ChemBase编号: 781420
• 分子式: C21H27N7O
• 平均质量: 393.48538
• 单一同位素质量: 393.22770852
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1Cc2n(nc(c2)CN2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)Cc1nn2c(c1)CN(CC2)C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C21H27N7O/c1-2-24-8-10-25(11-9-24)15-17-14-19-16-26(12-13-27(19)23-17)21(29)20-5-3-4-18-6-7-22-28(18)20/h3-7,14H,2,8-13,15-16H2,1H3
• InChIKey: RVXVKSDMNFFTPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(5-{pyrazolo[1,5-a]pyridine-7-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]piperazine
• IUPAC传统名: 1-ethyl-4-[(5-{pyrazolo[1,5-a]pyridine-7-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)methyl]piperazine
• 别名: 2-[(4-ethyl-1-piperazinyl)methyl]-5-(pyrazolo[1,5-a]pyridin-7-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7173357
• LogD (pH = 7.4): 0.05509012
• Log P: 0.84878206
• 摩尔折射率: 134.9709 cm^3
• 极化性: 43.19508 Å^3
• 极化表面积: 61.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.33
• LOG S: -2.24
• 极化表面积: 61.91 Å^2
• 可自由旋转的化学键: 4