[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine

• ChemBase编号: 683846
• 分子式: C16H22F3N5
• 平均质量: 341.3745896
• 单一同位素质量: 341.18273039
• SMILES: n1(nc(cc1C)C)CC(NCCc1nc(C(F)(F)F)cc(n1)C)C
• Canonical SMILES: Cc1nc(CCNC(Cn2nc(cc2C)C)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C16H22F3N5/c1-10-8-14(16(17,18)19)22-15(21-10)5-6-20-12(3)9-24-13(4)7-11(2)23-24/h7-8,12,20H,5-6,9H2,1-4H3
• InChIKey: YCZLGFXXLRNFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• IUPAC传统名: [1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]({2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl})amine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}propan-2-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67907053
• LogD (pH = 7.4): 0.5251988
• Log P: 2.5992773
• 摩尔折射率: 97.526 cm^3
• 极化性: 31.895126 Å^3
• 极化表面积: 55.63 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: 4
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.28
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6