5-(1-ethylpiperidin-4-yl)-N-(pyridin-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 765001
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: c1(nn2c(c1)CN(C1CCN(CC1)CC)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: CCN1CCC(CC1)N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1
• InChI: InChI=1S/C20H28N6O/c1-2-24-9-6-17(7-10-24)25-11-12-26-18(15-25)13-19(23-26)20(27)22-14-16-5-3-4-8-21-16/h3-5,8,13,17H,2,6-7,9-12,14-15H2,1H3,(H,22,27)
• InChIKey: DXYDZWIEMFEAHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9330187
• LogD (pH = 7.4): -1.4313407
• Log P: 0.5230322
• 摩尔折射率: 117.1489 cm^3
• 极化性: 40.441715 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: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.81
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 5