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

• ChemBase编号: 552383
• 分子式: C23H20ClFN4
• 平均质量: 406.8831032
• 单一同位素质量: 406.13605256
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1c(cncc1)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1ccncc1C
• InChI: InChI=1S/C23H20ClFN4/c1-16-12-26-11-10-17(16)13-27-14-18-15-29(20-8-6-19(25)7-9-20)28-23(18)21-4-2-3-5-22(21)24/h2-12,15,27H,13-14H2,1H3
• InChIKey: KIFNLYVAEONSHQ-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}[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4918463
• LogD (pH = 7.4): 4.095616
• Log P: 5.4174576
• 摩尔折射率: 114.95 cm^3
• 极化性: 45.557755 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.93
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6