2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 738689
• 分子式: C25H25FN6
• 平均质量: 428.5046032
• 单一同位素质量: 428.21247305
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(c2nccnc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(CC1)c1cnccn1)c1cccc(c1)C
• InChI: InChI=1S/C25H25FN6/c1-19-4-2-7-23(14-19)32-18-21(25(29-32)20-5-3-6-22(26)15-20)17-30-10-12-31(13-11-30)24-16-27-8-9-28-24/h2-9,14-16,18H,10-13,17H2,1H3
• InChIKey: SICUZJOKTQQGEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6723938
• LogD (pH = 7.4): 4.2756677
• Log P: 4.587013
• 摩尔折射率: 125.5325 cm^3
• 极化性: 48.73129 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 4.14
• LOG S: -5.97
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5