{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(3,3,3-trifluoropropyl)amine

• ChemBase编号: 453804
• 分子式: C15H18F3N3O
• 平均质量: 313.3181296
• 单一同位素质量: 313.14019687
• SMILES: n1(ncc(c1)CN(CCC(F)(F)F)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(CCC(F)(F)F)C
• InChI: InChI=1S/C15H18F3N3O/c1-20(7-6-15(16,17)18)10-12-9-19-21(11-12)13-4-3-5-14(8-13)22-2/h3-5,8-9,11H,6-7,10H2,1-2H3
• InChIKey: NNSWEYRQMDOTLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)(3,3,3-trifluoropropyl)amine
• IUPAC传统名: {[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}(methyl)(3,3,3-trifluoropropyl)amine
• 别名: 3,3,3-trifluoro-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylpropan-1-amine

理论计算性质

JChem

• LogD (pH = 5.5): 1.076267
• LogD (pH = 7.4): 2.5247197
• Log P: 2.7109115
• 摩尔折射率: 79.3275 cm^3
• 极化性: 29.837912 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0

Provided by Chembridge

• Log P: 2.67
• LOG S: -2.76
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0