[(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 692422
• 分子式: C14H17F2N3O
• 平均质量: 281.3010864
• 单一同位素质量: 281.13396862
• SMILES: n1c(cc([nH]1)C)CN(Cc1cc(c(c(c1)F)OC)F)C
• Canonical SMILES: COc1c(F)cc(cc1F)CN(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C14H17F2N3O/c1-9-4-11(18-17-9)8-19(2)7-10-5-12(15)14(20-3)13(16)6-10/h4-6H,7-8H2,1-3H3,(H,17,18)
• InChIKey: OAAPKQKUSGXYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• IUPAC传统名: [(3,5-difluoro-4-methoxyphenyl)methyl](methyl)[(5-methyl-1H-pyrazol-3-yl)methyl]amine
• 别名: (3,5-difluoro-4-methoxybenzyl)methyl[(5-methyl-1H-pyrazol-3-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4736401
• LogD (pH = 7.4): 2.317544
• Log P: 2.3520656
• 摩尔折射率: 74.4242 cm^3
• 极化性: 27.438221 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
• Acid pKa: 14.485285

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.26
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5