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

• ChemBase编号: 718141
• 分子式: C21H28FN5
• 平均质量: 369.4789232
• 单一同位素质量: 369.23287414
• SMILES: n1(nc(c(c1C)CNC(c1c(n(nc1)c1cc(F)ccc1)C)C)C)C(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1c(C)nn(c1C)C(C)C)C
• InChI: InChI=1S/C21H28FN5/c1-13(2)26-16(5)20(15(4)25-26)11-23-14(3)21-12-24-27(17(21)6)19-9-7-8-18(22)10-19/h7-10,12-14,23H,11H2,1-6H3
• InChIKey: BKWGVHIZABJING-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.023054
• LogD (pH = 7.4): 2.7503028
• Log P: 3.632899
• 摩尔折射率: 119.8772 cm^3
• 极化性: 41.232395 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -6.1
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5