N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3,4,5-trifluorophenyl)methyl]cyclopropanamine

• ChemBase编号: 428003
• 分子式: C15H16F3N3
• 平均质量: 295.3028496
• 单一同位素质量: 295.12963219
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1cc(c(c(c1)F)F)F
• Canonical SMILES: Cn1ccnc1CN(C1CC1)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C15H16F3N3/c1-20-5-4-19-14(20)9-21(11-2-3-11)8-10-6-12(16)15(18)13(17)7-10/h4-7,11H,2-3,8-9H2,1H3
• InChIKey: OQCSSBJSJZLBBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-[(3,4,5-trifluorophenyl)methyl]cyclopropanamine
• IUPAC传统名: N-[(1-methylimidazol-2-yl)methyl]-N-[(3,4,5-trifluorophenyl)methyl]cyclopropanamine
• 别名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(3,4,5-trifluorobenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.916896
• LogD (pH = 7.4): 2.6797783
• Log P: 2.7111585
• 摩尔折射率: 74.2522 cm^3
• 极化性: 27.589514 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: 2.23
• LOG S: -2.25
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5