N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 767464
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(n(ccn1)C)CN(C1CC1)Cc1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CN(C1CC1)Cc1nccn1C)n1cccn1
• InChI: InChI=1S/C18H20FN5/c1-22-10-8-20-18(22)13-23(16-4-5-16)12-14-11-15(19)3-6-17(14)24-9-2-7-21-24/h2-3,6-11,16H,4-5,12-13H2,1H3
• InChIKey: LKIQCKODAYEEHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.406759
• LogD (pH = 7.4): 2.4356813
• Log P: 2.511573
• 摩尔折射率: 92.1811 cm^3
• 极化性: 35.223232 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.5
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6