1-(2-fluoro-4-methanesulfonylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine

• ChemBase编号: 626195
• 分子式: C18H24FN5O2S
• 平均质量: 393.4788632
• 单一同位素质量: 393.16347425
• SMILES: n1n2c(cc1CN1CCN(c3c(cc(S(=O)(=O)C)cc3)F)CC1)CNCC2
• Canonical SMILES: Fc1cc(ccc1N1CCN(CC1)Cc1cc2n(n1)CCNC2)S(=O)(=O)C
• InChI: InChI=1S/C18H24FN5O2S/c1-27(25,26)16-2-3-18(17(19)11-16)23-8-6-22(7-9-23)13-14-10-15-12-20-4-5-24(15)21-14/h2-3,10-11,20H,4-9,12-13H2,1H3
• InChIKey: OVOWKHQMVXFJQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluoro-4-methanesulfonylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• IUPAC传统名: 1-(2-fluoro-4-methanesulfonylphenyl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}piperazine
• 别名: 2-({4-[2-fluoro-4-(methylsulfonyl)phenyl]-1-piperazinyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 19.730082
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6675274
• LogD (pH = 7.4): 0.02493824
• Log P: 0.45204982
• 摩尔折射率: 114.907 cm^3
• 极化性: 39.798943 Å^3
• 极化表面积: 70.47 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: 1
• Log P: -0.27
• LOG S: -0.83
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4