1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one

• ChemBase编号: 521992
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: n12nc(cc1CNCC2)CCC(=O)N1CCN(Cc2ccc(F)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)C(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H26FN5O/c21-17-3-1-16(2-4-17)15-24-9-11-25(12-10-24)20(27)6-5-18-13-19-14-22-7-8-26(19)23-18/h1-4,13,22H,5-12,14-15H2
• InChIKey: GNGNORAFWKJJTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• IUPAC传统名: 1-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propan-1-one
• 别名: 2-{3-[4-(4-fluorobenzyl)-1-piperazinyl]-3-oxopropyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9972284
• LogD (pH = 7.4): 0.5435368
• Log P: 1.018868
• 摩尔折射率: 114.0974 cm^3
• 极化性: 39.367523 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: 0.52
• LOG S: -2.35
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5