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

• ChemBase编号: 846219
• 分子式: C20H22FN3
• 平均质量: 323.4071832
• 单一同位素质量: 323.17977594
• SMILES: n1(c(c(cn1)C(NCCc1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCCc1ccccc1)C
• InChI: InChI=1S/C20H22FN3/c1-15(22-12-11-17-7-4-3-5-8-17)20-14-23-24(16(20)2)19-10-6-9-18(21)13-19/h3-10,13-15,22H,11-12H2,1-2H3
• InChIKey: GAWNPWSULNDIFD-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}(2-phenylethyl)amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}(2-phenylethyl)amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(2-phenylethyl)ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.233295
• LogD (pH = 7.4): 2.407791
• Log P: 4.3893857
• 摩尔折射率: 96.8202 cm^3
• 极化性: 37.24335 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 6