4-({5-[(2S)-2-amino-2-cyclohexylacetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one

• ChemBase编号: 502110
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c12n(nc(c1)CN1CC(=O)NCC1)CCN(C(=O)[C@H](C1CCCCC1)N)C2
• Canonical SMILES: O=C1NCCN(C1)Cc1nn2c(c1)CN(CC2)C(=O)[C@H](C1CCCCC1)N
• InChI: InChI=1S/C19H30N6O2/c20-18(14-4-2-1-3-5-14)19(27)24-8-9-25-16(12-24)10-15(22-25)11-23-7-6-21-17(26)13-23/h10,14,18H,1-9,11-13,20H2,(H,21,26)/t18-/m0/s1
• InChIKey: ZLJDCWOCCWDETM-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(2S)-2-amino-2-cyclohexylacetyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one
• IUPAC传统名: 4-({5-[(2S)-2-amino-2-cyclohexylacetyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)piperazin-2-one
• 别名: 4-({5-[(2S)-2-amino-2-cyclohexylacetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.916328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2890885
• LogD (pH = 7.4): -1.6539388
• Log P: -0.53395665
• 摩尔折射率: 113.3888 cm^3
• 极化性: 39.899097 Å^3
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.45
• LOG S: -2.0
• 极化表面积: 96.49 Å^2
• 可自由旋转的化学键: 4