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

• ChemBase编号: 699142
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: n1(nc(cc1C)C)CCN(Cc1c(cc(cc1)OC)F)C
• Canonical SMILES: COc1ccc(c(c1)F)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C16H22FN3O/c1-12-9-13(2)20(18-12)8-7-19(3)11-14-5-6-15(21-4)10-16(14)17/h5-6,9-10H,7-8,11H2,1-4H3
• InChIKey: IOSADWGNEDIPST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6252127
• LogD (pH = 7.4): 2.1899486
• Log P: 2.4601858
• 摩尔折射率: 94.0139 cm^3
• 极化性: 31.236237 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 3.27
• LOG S: -3.11
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6