N-[(3,4-difluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

• ChemBase编号: 641645
• 分子式: C15H17F2N3
• 平均质量: 277.3123864
• 单一同位素质量: 277.139054
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(c(cc1)F)F
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H17F2N3/c1-19-8-12(7-18-19)10-20(13-3-4-13)9-11-2-5-14(16)15(17)6-11/h2,5-8,13H,3-4,9-10H2,1H3
• InChIKey: CEDJWCZOEIHJKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-difluorophenyl)methyl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine
• IUPAC传统名: N-[(3,4-difluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
• 别名: N-(3,4-difluorobenzyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9640183
• LogD (pH = 7.4): 2.5376809
• Log P: 2.817944
• 摩尔折射率: 85.7607 cm^3
• 极化性: 27.831757 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.08
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5