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

• ChemBase编号: 673315
• 分子式: C15H22N4O4S
• 平均质量: 354.42458
• 单一同位素质量: 354.1361762
• SMILES: c1(nn2c(c1)CN(C(=O)C(S(=O)(=O)CC)C)CC2)C(=O)NC1CC1
• Canonical SMILES: CCS(=O)(=O)C(C(=O)N1CCn2c(C1)cc(n2)C(=O)NC1CC1)C
• InChI: InChI=1S/C15H22N4O4S/c1-3-24(22,23)10(2)15(21)18-6-7-19-12(9-18)8-13(17-19)14(20)16-11-4-5-11/h8,10-11H,3-7,9H2,1-2H3,(H,16,20)
• InChIKey: BBVAMYSACLVXRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.838562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8219092
• LogD (pH = 7.4): -0.83723706
• Log P: -0.8217093
• 摩尔折射率: 99.3825 cm^3
• 极化性: 34.296795 Å^3
• 极化表面积: 101.37 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: -1.19
• LOG S: -3.13
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 5