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

• ChemBase编号: 380011
• 分子式: C22H22FN5S
• 平均质量: 407.5069832
• 单一同位素质量: 407.15799495
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCN(CC1)c1nc2c(s1)cccc2)c1ccccc1F
• InChI: InChI=1S/C22H22FN5S/c1-26-14-16(21(25-26)17-6-2-3-7-18(17)23)15-27-10-12-28(13-11-27)22-24-19-8-4-5-9-20(19)29-22/h2-9,14H,10-13,15H2,1H3
• InChIKey: MVPITGWLEQWNFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3721087
• LogD (pH = 7.4): 4.8658357
• Log P: 5.080996
• 摩尔折射率: 125.5773 cm^3
• 极化性: 45.525803 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.94
• LOG S: -5.38
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4