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

• ChemBase编号: 436006
• 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)C(N1C(=O)CCC1)C)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H31N5O2/c1-15(24-9-5-8-19(24)26)20(27)21-13-16-12-18-14-23(10-11-25(18)22-16)17-6-3-2-4-7-17/h12,15,17H,2-11,13-14H2,1H3,(H,21,27)
• InChIKey: VNEXGGVWPVYMAA-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)-2-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-2-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.582735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3632395
• LogD (pH = 7.4): 0.34573266
• Log P: 0.8304963
• 摩尔折射率: 114.9112 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.48
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5