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

• ChemBase编号: 845571
• 分子式: C20H23F2N5
• 平均质量: 371.4269264
• 单一同位素质量: 371.1921522
• SMILES: c1(c(C2CN(Cc3c(nn(c3)C)C)CCC2)[nH]nc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1cn[nH]c1C1CCCN(C1)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H23F2N5/c1-13-15(10-26(2)25-13)12-27-7-3-4-14(11-27)20-18(9-23-24-20)17-6-5-16(21)8-19(17)22/h5-6,8-10,14H,3-4,7,11-12H2,1-2H3,(H,23,24)
• InChIKey: ZQIHGGYDCYNSTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.453901
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28931218
• LogD (pH = 7.4): 1.3429117
• Log P: 2.8654795
• 摩尔折射率: 113.9933 cm^3
• 极化性: 39.086952 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: 2.86
• LOG S: -5.22
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4