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

• ChemBase编号: 508817
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: c12n(nc(c1)CNC(=O)CCN1C(=O)CCC1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CC2)C1CCCCC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H31N5O2/c26-19(8-10-23-9-4-7-20(23)27)21-14-16-13-18-15-24(11-12-25(18)22-16)17-5-2-1-3-6-17/h13,17H,1-12,14-15H2,(H,21,26)
• InChIKey: ATXATZXHQQBQJQ-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-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.361803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6949914
• LogD (pH = 7.4): 0.013981315
• Log P: 0.49874482
• 摩尔折射率: 115.1167 cm^3
• 极化性: 40.128784 Å^3
• 极化表面积: 70.47 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: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.25
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6