{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[1-(4-fluorophenyl)propyl]amine

• ChemBase编号: 606923
• 分子式: C21H24FN3
• 平均质量: 337.4337632
• 单一同位素质量: 337.195426
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC(c1ccc(cc1)F)CC
• Canonical SMILES: CCC(c1ccc(cc1)F)NCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24FN3/c1-4-20(16-7-9-19(22)10-8-16)23-12-18-13-24-25-21(18)17-6-5-14(2)15(3)11-17/h5-11,13,20,23H,4,12H2,1-3H3,(H,24,25)
• InChIKey: HQSWQTPWYJTUEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.510274
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6359985
• LogD (pH = 7.4): 4.060328
• Log P: 5.7019696
• 摩尔折射率: 101.6118 cm^3
• 极化性: 39.78051 Å^3
• 极化表面积: 40.71 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: 2
• 质子供体: 2
• Log P: 4.49
• LOG S: -4.53
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5