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

• ChemBase编号: 819460
• 分子式: C16H19F2N3O
• 平均质量: 307.3383664
• 单一同位素质量: 307.14961868
• SMILES: c1(cn(nc1)C)CN(C1CC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)CN(C1CC1)Cc1cnn(c1)C)F
• InChI: InChI=1S/C16H19F2N3O/c1-20-9-13(8-19-20)11-21(14-4-5-14)10-12-2-6-15(7-3-12)22-16(17)18/h2-3,6-9,14,16H,4-5,10-11H2,1H3
• InChIKey: HUHZTQRMNVYCRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0081955
• LogD (pH = 7.4): 2.7427864
• Log P: 3.3016272
• 摩尔折射率: 91.8 cm^3
• 极化性: 30.444695 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: 2.26
• LOG S: -2.36
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7