N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 502528
• 分子式: C16H18F3N3
• 平均质量: 309.3294296
• 单一同位素质量: 309.14528225
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cn1ncc(c1)CN(C1CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3/c1-21-9-13(8-20-21)11-22(15-5-6-15)10-12-3-2-4-14(7-12)16(17,18)19/h2-4,7-9,15H,5-6,10-11H2,1H3
• InChIKey: ONFZMXYQSSIZEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-methylpyrazol-4-yl)methyl]-N-{[3-(trifluoromethyl)phenyl]methyl}cyclopropanamine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[3-(trifluoromethyl)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.1805017
• LogD (pH = 7.4): 2.8994935
• Log P: 3.4103887
• 摩尔折射率: 91.3016 cm^3
• 极化性: 29.496656 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 2.73
• LOG S: -2.78
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6