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

• ChemBase编号: 616679
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)Nc2ccccc2)CC1)C(C)C
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)S(=O)(=O)C(C)C)Nc1ccccc1
• InChI: InChI=1S/C16H20N4O3S/c1-12(2)24(22,23)19-8-9-20-14(11-19)10-15(18-20)16(21)17-13-6-4-3-5-7-13/h3-7,10,12H,8-9,11H2,1-2H3,(H,17,21)
• InChIKey: KBBZVOGJQPXDHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-(propane-2-sulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-phenyl-5-(propane-2-sulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-(isopropylsulfonyl)-N-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.543555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.368408
• LogD (pH = 7.4): 1.3684056
• Log P: 1.3684086
• 摩尔折射率: 103.8613 cm^3
• 极化性: 35.427464 Å^3
• 极化表面积: 84.3 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: 1.25
• LOG S: -2.81
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3