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

• ChemBase编号: 748610
• 分子式: C16H22FN3O
• 平均质量: 291.3637832
• 单一同位素质量: 291.17469056
• SMILES: n1(nc(c(c1C)CNC(COC)C)C)c1ccc(cc1)F
• Canonical SMILES: COCC(NCc1c(C)nn(c1C)c1ccc(cc1)F)C
• InChI: InChI=1S/C16H22FN3O/c1-11(10-21-4)18-9-16-12(2)19-20(13(16)3)15-7-5-14(17)6-8-15/h5-8,11,18H,9-10H2,1-4H3
• InChIKey: MCKPFAGODNDEGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.61
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 2.69

JChem

• 摩尔折射率: 83.0876 cm^3
• 极化性: 31.999542 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44454113
• LogD (pH = 7.4): 1.1704336
• Log P: 2.4606462