N-[2-(pyridin-3-yloxy)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 731403
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H19N5O2/c1-11(22-13-3-2-4-16-10-13)8-18-15(21)14-7-12-9-17-5-6-20(12)19-14/h2-4,7,10-11,17H,5-6,8-9H2,1H3,(H,18,21)
• InChIKey: STRMGSDXZHEWKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.02847
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7659616
• LogD (pH = 7.4): -0.20746283
• Log P: 0.011049774
• 摩尔折射率: 92.5351 cm^3
• 极化性: 31.143059 Å^3
• 极化表面积: 81.07 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: 2
• Log P: 0.17
• LOG S: -2.86
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5