[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine

• ChemBase编号: 551605
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: c1(c([nH]nc1C)C)C(N(Cc1c(cc(cc1)OC)F)C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN(C(c1c(C)n[nH]c1C)C)C
• InChI: InChI=1S/C16H22FN3O/c1-10-16(11(2)19-18-10)12(3)20(4)9-13-6-7-14(21-5)8-15(13)17/h6-8,12H,9H2,1-5H3,(H,18,19)
• InChIKey: BBDXTTZHALVWRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine
• IUPAC传统名: [1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(2-fluoro-4-methoxyphenyl)methyl]methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-fluoro-4-methoxybenzyl)-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 15.016449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9161288
• LogD (pH = 7.4): 2.439447
• Log P: 2.6758368
• 摩尔折射率: 83.7403 cm^3
• 极化性: 31.311762 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.08
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5