N-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine

• ChemBase编号: 606652
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: n1(ncc(c1)CN(C1CC1)Cc1n(ccn1)C)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN(C1CC1)Cc1nccn1C
• InChI: InChI=1S/C18H20FN5/c1-22-9-8-20-18(22)13-23(15-6-7-15)11-14-10-21-24(12-14)17-5-3-2-4-16(17)19/h2-5,8-10,12,15H,6-7,11,13H2,1H3
• InChIKey: CRKFNCOATHAUEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-imidazol-2-yl)methyl]cyclopropanamine
• IUPAC传统名: N-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-N-[(1-methylimidazol-2-yl)methyl]cyclopropanamine
• 别名: N-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): 1.6496936
• LogD (pH = 7.4): 2.4750223
• Log P: 2.511573
• 摩尔折射率: 92.1811 cm^3
• 极化性: 35.230183 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: 2.61
• LOG S: -2.79
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6