{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(3-phenylpropyl)amine

• ChemBase编号: 416169
• 分子式: C21H24FN3
• 平均质量: 337.4337632
• 单一同位素质量: 337.195426
• SMILES: n1(c(c(cn1)C(NCCCc1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCCCc1ccccc1)C
• InChI: InChI=1S/C21H24FN3/c1-16(23-13-7-10-18-8-4-3-5-9-18)21-15-24-25(17(21)2)20-12-6-11-19(22)14-20/h3-6,8-9,11-12,14-16,23H,7,10,13H2,1-2H3
• InChIKey: DOOCSNHOPSCUMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(3-phenylpropyl)amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}(3-phenylpropyl)amine
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-phenyl-1-propanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6669072
• LogD (pH = 7.4): 2.7918646
• Log P: 4.8339543
• 摩尔折射率: 101.4212 cm^3
• 极化性: 39.0894 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 4.91
• LOG S: -5.73
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 7