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

• ChemBase编号: 478830
• 分子式: C21H28FN5
• 平均质量: 369.4789232
• 单一同位素质量: 369.23287414
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1c(nn(c1)C)c1c(F)cccc1)C(C)C
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN(C(C)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28FN5/c1-14(2)27(13-19-15(3)23-26(6)16(19)4)12-17-11-25(5)24-21(17)18-9-7-8-10-20(18)22/h7-11,14H,12-13H2,1-6H3
• InChIKey: CFAWMFXZRXSTOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0
• Log P: 3.23
• LOG S: -4.25
• 极化表面积: 38.88 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.90232545
• LogD (pH = 7.4): 2.6544785
• Log P: 3.7749279
• 摩尔折射率: 130.9093 cm^3
• 极化性: 41.920322 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6