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

• ChemBase编号: 359489
• 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)CNCCc1ccc(Cl)cc1)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CNCCc1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClFN3O/c1-25-18-7-4-14(10-17(18)21)19-15(12-23-24-19)11-22-9-8-13-2-5-16(20)6-3-13/h2-7,10,12,22H,8-9,11H2,1H3,(H,23,24)
• InChIKey: UGRGSPQSNJMAPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.47404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2739515
• LogD (pH = 7.4): 2.2122273
• Log P: 4.471064
• 摩尔折射率: 98.6096 cm^3
• 极化性: 38.67105 Å^3
• 极化表面积: 49.94 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: 2
• Log P: 4.27
• LOG S: -4.11
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 6