[(2,3-difluoro-6-methoxyphenyl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

• ChemBase编号: 479582
• 分子式: C16H21F2N3O
• 平均质量: 309.3542464
• 单一同位素质量: 309.16526875
• SMILES: c1(c(c(ccc1OC)F)F)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(c(c1CN(CCc1c(C)n[nH]c1C)C)F)F
• InChI: InChI=1S/C16H21F2N3O/c1-10-12(11(2)20-19-10)7-8-21(3)9-13-15(22-4)6-5-14(17)16(13)18/h5-6H,7-9H2,1-4H3,(H,19,20)
• InChIKey: JGHQELWJDZGZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl][2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine
• 别名: (2,3-difluoro-6-methoxybenzyl)[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]methylamine

理论计算性质

JChem

• Acid pKa: 16.278578
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0140305
• LogD (pH = 7.4): 2.4886456
• Log P: 2.690625
• 摩尔折射率: 84.2929 cm^3
• 极化性: 30.94411 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 3.16
• LOG S: -3.15
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6