{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine

• ChemBase编号: 465149
• 分子式: C18H25FN4O2
• 平均质量: 348.4151032
• 单一同位素质量: 348.19615428
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(CCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(CCN1CCOCC1)C
• InChI: InChI=1S/C18H25FN4O2/c1-22(5-6-23-7-9-25-10-8-23)13-15-12-20-21-18(15)14-3-4-17(24-2)16(19)11-14/h3-4,11-12H,5-10,13H2,1-2H3,(H,20,21)
• InChIKey: KEOYOIDXRXVDIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.471922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0457971
• LogD (pH = 7.4): 0.64733154
• Log P: 2.037077
• 摩尔折射率: 96.8255 cm^3
• 极化性: 37.995113 Å^3
• 极化表面积: 53.62 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: 1
• Log P: 2.36
• LOG S: -0.77
• 极化表面积: 53.62 Å^2
• 可自由旋转的化学键: 6