1-{2-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]ethyl}piperidin-2-one

• ChemBase编号: 850289
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: n1n2c(cc1CN(CCN1C(=O)CCCC1)C)CNCC2
• Canonical SMILES: CN(Cc1nn2c(c1)CNCC2)CCN1CCCCC1=O
• InChI: InChI=1S/C15H25N5O/c1-18(8-9-19-6-3-2-4-15(19)21)12-13-10-14-11-16-5-7-20(14)17-13/h10,16H,2-9,11-12H2,1H3
• InChIKey: FQBMJKBPXZGURI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})amino]ethyl}piperidin-2-one
• 别名: 1-{2-[methyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)amino]ethyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.461536
• LogD (pH = 7.4): -0.82968074
• Log P: -0.35208997
• 摩尔折射率: 93.925 cm^3
• 极化性: 31.954926 Å^3
• 极化表面积: 53.4 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: -0.58
• LOG S: -2.14
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5