3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

• ChemBase编号: 409893
• 分子式: C22H21F2N5S
• 平均质量: 425.4974464
• 单一同位素质量: 425.14857314
• SMILES: c1(c(C2CN(Cc3n(c4nccs4)ccc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1cccn1c1nccs1)F
• InChI: InChI=1S/C22H21F2N5S/c23-18-6-1-7-19(24)20(18)17-12-26-27-21(17)15-4-2-9-28(13-15)14-16-5-3-10-29(16)22-25-8-11-30-22/h1,3,5-8,10-12,15H,2,4,9,13-14H2,(H,26,27)
• InChIKey: RSNVNVNERAINQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine
• IUPAC传统名: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidine
• 别名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidine

理论计算性质

JChem

• Acid pKa: 11.243618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5557464
• LogD (pH = 7.4): 3.2803366
• Log P: 4.530812
• 摩尔折射率: 124.81 cm^3
• 极化性: 43.862156 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 4.31
• LOG S: -5.4
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5