[(3,4-difluorophenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 442820
• 分子式: C19H19F2N3
• 平均质量: 327.3710664
• 单一同位素质量: 327.15470406
• SMILES: n1(c(c(cn1)C(NCc1cc(c(cc1)F)F)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H19F2N3/c1-13(22-11-15-8-9-18(20)19(21)10-15)17-12-23-24(14(17)2)16-6-4-3-5-7-16/h3-10,12-13,22H,11H2,1-2H3
• InChIKey: JZBQEEMPOUDLOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,4-difluorophenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(3,4-difluorophenyl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (3,4-difluorobenzyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6197624
• LogD (pH = 7.4): 3.3445628
• Log P: 4.2434263
• 摩尔折射率: 92.2816 cm^3
• 极化性: 35.101746 Å^3

Provided by Chembridge

• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -5.21