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

• ChemBase编号: 374065
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: c1(c(n(nc1)CC)C)CN(Cc1c(c(F)ccc1)OC)C
• Canonical SMILES: COc1c(cccc1F)CN(Cc1cnn(c1C)CC)C
• InChI: InChI=1S/C16H22FN3O/c1-5-20-12(2)14(9-18-20)11-19(3)10-13-7-6-8-15(17)16(13)21-4/h6-9H,5,10-11H2,1-4H3
• InChIKey: DVTUBPBANZWNQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1037133
• LogD (pH = 7.4): 2.4642437
• Log P: 2.6083758
• 摩尔折射率: 94.6946 cm^3
• 极化性: 31.312206 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: 2.7
• LOG S: -2.62
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6