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

• ChemBase编号: 455223
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C1CC1)Cc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20FN5/c1-23-10-13(8-21-23)11-24(17-6-7-17)12-15-9-20-22-18(15)14-2-4-16(19)5-3-14/h2-5,8-10,17H,6-7,11-12H2,1H3,(H,20,22)
• InChIKey: MUTOJDYLCPFUGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5011635
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6577303
• LogD (pH = 7.4): 2.404978
• Log P: 3.012502
• 摩尔折射率: 103.9959 cm^3
• 极化性: 35.89221 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.3
• LOG S: -2.53
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6