N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine

• ChemBase编号: 331704
• 分子式: C22H23ClFN3O
• 平均质量: 399.8889232
• 单一同位素质量: 399.15136827
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(C1CCOCC1)C
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN(C1CCOCC1)C
• InChI: InChI=1S/C22H23ClFN3O/c1-26(18-10-12-28-13-11-18)14-16-15-27(19-8-6-17(24)7-9-19)25-22(16)20-4-2-3-5-21(20)23/h2-9,15,18H,10-14H2,1H3
• InChIKey: YUNUAJUNHVAURF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• IUPAC传统名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methyloxan-4-amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyltetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3778332
• LogD (pH = 7.4): 2.7226675
• Log P: 4.7414694
• 摩尔折射率: 111.2233 cm^3
• 极化性: 44.259087 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 4.47
• LOG S: -4.92
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5