N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonamidopropanamide

• ChemBase编号: 492576
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: c12n(nc(c1)CNC(=O)CCNS(=O)(=O)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CCNS(=O)(=O)C
• InChI: InChI=1S/C17H29N5O3S/c1-26(24,25)19-8-7-17(23)18-12-14-11-16-13-21(9-10-22(16)20-14)15-5-3-2-4-6-15/h11,15,19H,2-10,12-13H2,1H3,(H,18,23)
• InChIKey: GLCPXBAZBDYOMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonamidopropanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-methanesulfonamidopropanamide
• 别名: N~1~-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-N~3~-(methylsulfonyl)-beta-alaninamide

理论计算性质

JChem

• Acid pKa: 11.219846
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6506264
• LogD (pH = 7.4): -0.94171107
• Log P: -0.4568954
• 摩尔折射率: 110.9257 cm^3
• 极化性: 39.475555 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.85
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6