methyl 5-[(4-ethylpiperazin-1-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 790013
• 分子式: C14H23N5O4S
• 平均质量: 357.42852
• 单一同位素质量: 357.14707524
• SMILES: S(=O)(=O)(N1Cc2n(nc(c2)C(=O)OC)CC1)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)S(=O)(=O)N1CCn2c(C1)cc(n2)C(=O)OC
• InChI: InChI=1S/C14H23N5O4S/c1-3-16-4-6-17(7-5-16)24(21,22)18-8-9-19-12(11-18)10-13(15-19)14(20)23-2/h10H,3-9,11H2,1-2H3
• InChIKey: FTROAQMFYMGABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(4-ethylpiperazin-1-yl)sulfonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(4-ethylpiperazin-1-ylsulfonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(4-ethylpiperazin-1-yl)sulfonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.1991487
• LogD (pH = 7.4): -0.9176272
• Log P: -0.8025355
• 摩尔折射率: 100.3049 cm^3
• 极化性: 35.15842 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.87
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 3