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

• ChemBase编号: 544980
• 分子式: C16H22FN3O2
• 平均质量: 307.3631832
• 单一同位素质量: 307.16960518
• SMILES: c1(c(nn(c1)C)C)CN(Cc1c(cc(c(c1)OC)OC)F)C
• Canonical SMILES: COc1cc(CN(Cc2cn(nc2C)C)C)c(cc1OC)F
• InChI: InChI=1S/C16H22FN3O2/c1-11-13(10-20(3)18-11)9-19(2)8-12-6-15(21-4)16(22-5)7-14(12)17/h6-7,10H,8-9H2,1-5H3
• InChIKey: RGDHBWHZGDEVKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8088164
• LogD (pH = 7.4): 1.9480673
• Log P: 2.0257053
• 摩尔折射率: 95.851 cm^3
• 极化性: 32.007782 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.29
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6