1-{2-[(4-ethylpiperazin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 856732
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: c12n(nc(c1)CN1CCN(CC1)CC)CCN(C2)C(=O)COCCOC
• Canonical SMILES: COCCOCC(=O)N1CCn2c(C1)cc(n2)CN1CCN(CC1)CC
• InChI: InChI=1S/C18H31N5O3/c1-3-20-4-6-21(7-5-20)13-16-12-17-14-22(8-9-23(17)19-16)18(24)15-26-11-10-25-2/h12H,3-11,13-15H2,1-2H3
• InChIKey: DNEMMOXNTRFXMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(4-ethylpiperazin-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-{2-[(4-ethylpiperazin-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-2-(2-methoxyethoxy)ethanone
• 别名: 2-[(4-ethyl-1-piperazinyl)methyl]-5-[(2-methoxyethoxy)acetyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.747902
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.2424953
• LogD (pH = 7.4): -1.470123
• Log P: -0.6764277
• 摩尔折射率: 111.9999 cm^3
• 极化性: 38.964912 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.66
• LOG S: -1.76
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 8