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

• ChemBase编号: 507485
• 分子式: C16H21F3N4
• 平均质量: 326.3599496
• 单一同位素质量: 326.17183135
• SMILES: c1(cn(nc1)C)CN(Cc1cnc(C(F)(F)F)cc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cnn(c1)C)Cc1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C16H21F3N4/c1-12(2)8-23(11-14-7-21-22(3)9-14)10-13-4-5-15(20-6-13)16(17,18)19/h4-7,9,12H,8,10-11H2,1-3H3
• InChIKey: RTMOCWNKKBRADI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8206913
• LogD (pH = 7.4): 2.5912685
• Log P: 3.3573053
• 摩尔折射率: 95.3057 cm^3
• 极化性: 31.188667 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.0
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6