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

• ChemBase编号: 424970
• 分子式: C24H22ClFN4
• 平均质量: 420.9096832
• 单一同位素质量: 420.15170262
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNC(c1ccncc1)CC)c1c(Cl)cccc1
• Canonical SMILES: CCC(c1ccncc1)NCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C24H22ClFN4/c1-2-23(17-11-13-27-14-12-17)28-15-18-16-30(20-9-7-19(26)8-10-20)29-24(18)21-5-3-4-6-22(21)25/h3-14,16,23,28H,2,15H2,1H3
• InChIKey: DLYQZGIGSLUHCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyridinyl)-1-propanamine

理论计算性质

JChem

• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8419697
• LogD (pH = 7.4): 4.3661957
• Log P: 5.8431334
• 摩尔折射率: 118.8516 cm^3
• 极化性: 47.48031 Å^3

Provided by Chembridge

• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -6.39