N-cyclopropyl-5-(2-methylbenzenesulfonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 599137
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)NC2CC2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)S(=O)(=O)c1ccccc1C)NC1CC1
• InChI: InChI=1S/C17H20N4O3S/c1-12-4-2-3-5-16(12)25(23,24)20-8-9-21-14(11-20)10-15(19-21)17(22)18-13-6-7-13/h2-5,10,13H,6-9,11H2,1H3,(H,18,22)
• InChIKey: HFHUBBWRXYFLFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.163809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3665898
• LogD (pH = 7.4): 1.3665906
• Log P: 1.3665907
• 摩尔折射率: 105.2893 cm^3
• 极化性: 36.25623 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: 1.53
• LOG S: -3.13
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3