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

• ChemBase编号: 847862
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(nn2c(c1)CN(CC1COCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)CC1COCC1)NCc1ccccn1
• InChI: InChI=1S/C18H23N5O2/c24-18(20-10-15-3-1-2-5-19-15)17-9-16-12-22(6-7-23(16)21-17)11-14-4-8-25-13-14/h1-3,5,9,14H,4,6-8,10-13H2,(H,20,24)
• InChIKey: WWSJEUJXEBEJIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.902686
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0945352
• LogD (pH = 7.4): 0.07712092
• Log P: 0.15819299
• 摩尔折射率: 105.5429 cm^3
• 极化性: 35.941307 Å^3
• 极化表面积: 72.28 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: -1.22
• LOG S: -0.66
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5