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

• ChemBase编号: 469046
• 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)CCN(Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H22FN3O/c1-11-14(12(2)19-18-11)7-8-20(3)10-13-5-6-15(17)16(9-13)21-4/h5-6,9H,7-8,10H2,1-4H3,(H,18,19)
• InChIKey: UWNAZAOJJYPMHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5102091
• LogD (pH = 7.4): 1.181793
• Log P: 2.547923
• 摩尔折射率: 84.0765 cm^3
• 极化性: 31.23873 Å^3
• 极化表面积: 41.15 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: 3.02
• LOG S: -2.9
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6