{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 523094
• 分子式: C24H25ClFN5
• 平均质量: 437.9402032
• 单一同位素质量: 437.17825173
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1c(n(nc1C)CC)C)c1c(Cl)cccc1
• Canonical SMILES: CCn1nc(c(c1C)CNCc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H25ClFN5/c1-4-30-17(3)22(16(2)28-30)14-27-13-18-15-31(20-11-9-19(26)10-12-20)29-24(18)21-7-5-6-8-23(21)25/h5-12,15,27H,4,13-14H2,1-3H3
• InChIKey: HSOCHSKUGNIKAI-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-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4341397
• LogD (pH = 7.4): 4.108804
• Log P: 5.237308
• 摩尔折射率: 135.4589 cm^3
• 极化性: 48.615437 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.12
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6