[(4-fluoro-3-methoxyphenyl)methyl](methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 710782
• 分子式: C14H18FN3O
• 平均质量: 263.3106232
• 单一同位素质量: 263.14339043
• SMILES: c1(c(n[nH]c1)C)CN(Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CN(Cc1c[nH]nc1C)C
• InChI: InChI=1S/C14H18FN3O/c1-10-12(7-16-17-10)9-18(2)8-11-4-5-13(15)14(6-11)19-3/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: IOUCQIWTSHCEMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(4-fluoro-3-methoxyphenyl)methyl](methyl)[(3-methyl-1H-pyrazol-4-yl)methyl]amine
• 别名: (4-fluoro-3-methoxybenzyl)methyl[(3-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 14.941817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.04588661
• LogD (pH = 7.4): 1.692545
• Log P: 2.0597005
• 摩尔折射率: 74.1718 cm^3
• 极化性: 27.714544 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.09
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5