5-(oxane-2-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 556485
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)C1OCCCC1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C1CCCCO1
• InChI: InChI=1S/C19H22N4O3/c24-18(20-14-6-2-1-3-7-14)16-12-15-13-22(9-10-23(15)21-16)19(25)17-8-4-5-11-26-17/h1-3,6-7,12,17H,4-5,8-11,13H2,(H,20,24)
• InChIKey: QITFAMQFPBWBCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxane-2-carbonyl)-N-phenyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(oxane-2-carbonyl)-N-phenyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-phenyl-5-(tetrahydro-2H-pyran-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.548401
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6838087
• LogD (pH = 7.4): 1.6838062
• Log P: 1.6838092
• 摩尔折射率: 109.186 cm^3
• 极化性: 36.79767 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.91
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3