1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 429199
• 分子式: C17H23FN4
• 平均质量: 302.3897232
• 单一同位素质量: 302.19067498
• SMILES: c1(cn(nc1)CC)CN1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H23FN4/c1-2-22-14-16(11-19-22)13-21-8-6-20(7-9-21)12-15-4-3-5-17(18)10-15/h3-5,10-11,14H,2,6-9,12-13H2,1H3
• InChIKey: KKOPTROJSNMUGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40784436
• LogD (pH = 7.4): 2.051233
• Log P: 2.4136052
• 摩尔折射率: 99.1318 cm^3
• 极化性: 33.348392 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -1.23
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5