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

• ChemBase编号: 356080
• 分子式: C17H23F3N4
• 平均质量: 340.3865296
• 单一同位素质量: 340.18748142
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1cnc(C(F)(F)F)cc1)C(C)C
• Canonical SMILES: CC(N(Cc1c(C)nn(c1C)C)Cc1ccc(nc1)C(F)(F)F)C
• InChI: InChI=1S/C17H23F3N4/c1-11(2)24(10-15-12(3)22-23(5)13(15)4)9-14-6-7-16(21-8-14)17(18,19)20/h6-8,11H,9-10H2,1-5H3
• InChIKey: PFCGTOHVGJLAFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (propan-2-yl)({[6-(trifluoromethyl)pyridin-3-yl]methyl})[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: isopropyl({[6-(trifluoromethyl)pyridin-3-yl]methyl})[(trimethylpyrazol-4-yl)methyl]amine
• 别名: N-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8526412
• LogD (pH = 7.4): 2.6018944
• Log P: 3.2173166
• 摩尔折射率: 100.4701 cm^3
• 极化性: 32.863068 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.67
• LOG S: -2.95
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5