[1-(2-chlorophenyl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 343499
• 分子式: C19H19ClFN3O
• 平均质量: 359.8250632
• 单一同位素质量: 359.12006814
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CNC(c1c(Cl)cccc1)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNC(c1ccccc1Cl)C
• InChI: InChI=1S/C19H19ClFN3O/c1-12(15-5-3-4-6-16(15)20)22-10-14-11-23-24-19(14)13-7-8-18(25-2)17(21)9-13/h3-9,11-12,22H,10H2,1-2H3,(H,23,24)
• InChIKey: LXOJPRHLKHXCPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-chlorophenyl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [1-(2-chlorophenyl)ethyl]({[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-(2-chlorophenyl)-N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 14.473841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.913491
• LogD (pH = 7.4): 3.6266134
• Log P: 4.598978
• 摩尔折射率: 98.2734 cm^3
• 极化性: 38.752243 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 3.64
• LOG S: -4.15
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5