N-ethyl-2-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 490809
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c12n(nc(c1)CN1CCN(c3cnccc3)CC1)CCN(C(=O)NCC)C2
• Canonical SMILES: CCNC(=O)N1CCn2c(C1)cc(n2)CN1CCN(CC1)c1cccnc1
• InChI: InChI=1S/C19H27N7O/c1-2-21-19(27)25-10-11-26-18(15-25)12-16(22-26)14-23-6-8-24(9-7-23)17-4-3-5-20-13-17/h3-5,12-13H,2,6-11,14-15H2,1H3,(H,21,27)
• InChIKey: PVNBFSCNEFCZIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: N-ethyl-2-{[4-(pyridin-3-yl)piperazin-1-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: N-ethyl-2-{[4-(3-pyridinyl)-1-piperazinyl]methyl}-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.986482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8432456
• LogD (pH = 7.4): 0.07608102
• Log P: 0.10824766
• 摩尔折射率: 116.418 cm^3
• 极化性: 39.64533 Å^3
• 极化表面积: 69.53 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: 4
• 质子供体: 1
• Log P: -0.11
• LOG S: -3.11
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 4