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

• ChemBase编号: 512195
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(nn2c(c1)CN(C(=O)C1COCC1)CC2)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)NCc1ccccn1)C1COCC1
• InChI: InChI=1S/C18H21N5O3/c24-17(20-10-14-3-1-2-5-19-14)16-9-15-11-22(6-7-23(15)21-16)18(25)13-4-8-26-12-13/h1-3,5,9,13H,4,6-8,10-12H2,(H,20,24)
• InChIKey: QYRCSYXZZLPYFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.901251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5193126
• LogD (pH = 7.4): -0.5015744
• Log P: -0.501343
• 摩尔折射率: 105.2161 cm^3
• 极化性: 35.74882 Å^3
• 极化表面积: 89.35 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: 1
• Log P: -1.93
• LOG S: -0.15
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4