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

• ChemBase编号: 643900
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN(CCC1CCOCC1)C
• InChI: InChI=1S/C19H26FN3O2/c1-23(8-5-14-6-9-25-10-7-14)13-16-12-21-22-19(16)15-3-4-18(24-2)17(20)11-15/h3-4,11-12,14H,5-10,13H2,1-2H3,(H,21,22)
• InChIKey: SREIFBDVLLURFU-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-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.471933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32650962
• LogD (pH = 7.4): 1.0468041
• Log P: 3.0253346
• 摩尔折射率: 97.7034 cm^3
• 极化性: 38.308517 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.68
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6