[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine

• ChemBase编号: 385219
• 分子式: C15H19F3N4
• 平均质量: 312.3333696
• 单一同位素质量: 312.15618129
• SMILES: c1(cn(nc1)C)CN(Cc1cnc(C(F)(F)F)cc1)C(C)C
• Canonical SMILES: CC(N(Cc1cnn(c1)C)Cc1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C15H19F3N4/c1-11(2)22(10-13-7-20-21(3)8-13)9-12-4-5-14(19-6-12)15(16,17)18/h4-8,11H,9-10H2,1-3H3
• InChIKey: WPLWNHUUAVFODI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl){[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• IUPAC传统名: isopropyl[(1-methylpyrazol-4-yl)methyl]{[6-(trifluoromethyl)pyridin-3-yl]methyl}amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}propan-2-amine

理论计算性质

Provided by Chembridge

• Log P: 2.23
• LOG S: -2.37
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 90.7289 cm^3
• 极化性: 29.366701 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6557076
• LogD (pH = 7.4): 2.3749096
• Log P: 2.8863852