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

• ChemBase编号: 402391
• 分子式: C19H19ClFN3O
• 平均质量: 359.8250632
• 单一同位素质量: 359.12006814
• SMILES: c1(c(c[nH]n1)CNC(c1ccc(cc1)Cl)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNC(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H19ClFN3O/c1-12(13-3-5-15(20)6-4-13)22-10-14-11-23-24-19(14)17-8-7-16(25-2)9-18(17)21/h3-9,11-12,22H,10H2,1-2H3,(H,23,24)
• InChIKey: JMCKUBPGFBGJCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.210135
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5754881
• LogD (pH = 7.4): 3.0685081
• Log P: 4.598978
• 摩尔折射率: 98.2734 cm^3
• 极化性: 38.75297 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: 3.84
• LOG S: -4.14
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5