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

• ChemBase编号: 596854
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CCCN1CCOCC1)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)CCCN1CCOCC1
• InChI: InChI=1S/C19H27FN4O/c1-22(8-5-9-24-10-12-25-13-11-24)14-16-15-23(2)21-19(16)17-6-3-4-7-18(17)20/h3-4,6-7,15H,5,8-14H2,1-2H3
• InChIKey: DJOASIDIFGROAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(methyl)[3-(morpholin-4-yl)propyl]amine
• 别名: N-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-N-methyl-3-(4-morpholinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3936979
• LogD (pH = 7.4): 0.50426656
• Log P: 2.378384
• 摩尔折射率: 110.4437 cm^3
• 极化性: 39.089523 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 2.7
• LOG S: -1.37
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7