[(2-fluoro-5-methoxyphenyl)methyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 744289
• 分子式: C19H20FN3O
• 平均质量: 325.3800032
• 单一同位素质量: 325.1590405
• SMILES: n1(nccc1)c1ccc(CN(Cc2c(ccc(c2)OC)F)C)cc1
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1ccc(cc1)n1cccn1)C)F
• InChI: InChI=1S/C19H20FN3O/c1-22(14-16-12-18(24-2)8-9-19(16)20)13-15-4-6-17(7-5-15)23-11-3-10-21-23/h3-12H,13-14H2,1-2H3
• InChIKey: ZHSCEMACSZPFKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-fluoro-5-methoxyphenyl)methyl](methyl){[4-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [(2-fluoro-5-methoxyphenyl)methyl](methyl){[4-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: (2-fluoro-5-methoxybenzyl)methyl[4-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7728261
• LogD (pH = 7.4): 3.386502
• Log P: 3.709965
• 摩尔折射率: 94.2546 cm^3
• 极化性: 36.210712 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.79
• LOG S: -3.8
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6