3-[4-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine

• ChemBase编号: 454171
• 分子式: C19H21F2N5
• 平均质量: 357.4003464
• 单一同位素质量: 357.17650214
• SMILES: c1(c(C2CN(Cc3cn(nc3)C)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cn[nH]c1C1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H21F2N5/c1-25-10-13(8-23-25)11-26-6-2-3-14(12-26)19-17(9-22-24-19)16-5-4-15(20)7-18(16)21/h4-5,7-10,14H,2-3,6,11-12H2,1H3,(H,22,24)
• InChIKey: ZOOALBPTFWZNDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.91

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.453897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30207226
• LogD (pH = 7.4): 1.3987203
• Log P: 2.7341092
• 摩尔折射率: 109.4018 cm^3
• 极化性: 37.32821 Å^3
• 极化表面积: 49.74 Å^2