[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][1-(2-fluorophenyl)propan-2-yl]amine

• ChemBase编号: 829055
• 分子式: C17H24FN3
• 平均质量: 289.3909632
• 单一同位素质量: 289.195426
• SMILES: n1[nH]c(c(c1C)CCCNC(Cc1c(F)cccc1)C)C
• Canonical SMILES: CC(Cc1ccccc1F)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24FN3/c1-12(11-15-7-4-5-9-17(15)18)19-10-6-8-16-13(2)20-21-14(16)3/h4-5,7,9,12,19H,6,8,10-11H2,1-3H3,(H,20,21)
• InChIKey: ZUHGOXKPROKHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][1-(2-fluorophenyl)propan-2-yl]amine
• IUPAC传统名: [3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl][1-(2-fluorophenyl)propan-2-yl]amine
• 别名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-[2-(2-fluorophenyl)-1-methylethyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 16.410576
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.24373716
• LogD (pH = 7.4): 0.8401736
• Log P: 3.4723513
• 摩尔折射率: 86.0934 cm^3
• 极化性: 32.324284 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -2.71
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 7