{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 623494
• 分子式: C24H24FN5
• 平均质量: 401.4792632
• 单一同位素质量: 401.20157401
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCc1n[nH]c2c1CCC2)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCc1n[nH]c2c1CCC2)c1ccc(cc1)C
• InChI: InChI=1S/C24H24FN5/c1-16-5-11-20(12-6-16)30-15-18(24(29-30)17-7-9-19(25)10-8-17)13-26-14-23-21-3-2-4-22(21)27-28-23/h5-12,15,26H,2-4,13-14H2,1H3,(H,27,28)
• InChIKey: PGSJNYCMOOIDQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: {1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.418373
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0227451
• LogD (pH = 7.4): 4.712023
• Log P: 5.1885204
• 摩尔折射率: 118.38 cm^3
• 极化性: 46.032837 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 3.86
• LOG S: -6.45
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6