[(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine

• ChemBase编号: 477580
• 分子式: C15H19F2N3O
• 平均质量: 295.3276664
• 单一同位素质量: 295.14961868
• SMILES: c1(c(c(ccc1OC)F)F)CN(CCCn1nccc1)C
• Canonical SMILES: COc1ccc(c(c1CN(CCCn1cccn1)C)F)F
• InChI: InChI=1S/C15H19F2N3O/c1-19(8-4-10-20-9-3-7-18-20)11-12-14(21-2)6-5-13(16)15(12)17/h3,5-7,9H,4,8,10-11H2,1-2H3
• InChIKey: ZFDARYJVSAOOHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[3-(1H-pyrazol-1-yl)propyl]amine
• IUPAC传统名: [(2,3-difluoro-6-methoxyphenyl)methyl](methyl)[3-(pyrazol-1-yl)propyl]amine
• 别名: (2,3-difluoro-6-methoxybenzyl)methyl[3-(1H-pyrazol-1-yl)propyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6361423
• LogD (pH = 7.4): 2.1220047
• Log P: 2.3319159
• 摩尔折射率: 89.3545 cm^3
• 极化性: 29.26477 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.49
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7