{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase编号: 550928
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: n1(c(cnc1)CNCc1c(n[nH]c1)c1ccc(cc1)F)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H22FN5/c1-13(2)11-24-12-21-10-17(24)9-20-7-15-8-22-23-18(15)14-3-5-16(19)6-4-14/h3-6,8,10,12-13,20H,7,9,11H2,1-2H3,(H,22,23)
• InChIKey: AGRFEODLSDKFRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[3-(2-methylpropyl)imidazol-4-yl]methyl})amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.503492
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5606701
• LogD (pH = 7.4): 2.2538524
• Log P: 3.0055397
• 摩尔折射率: 94.0598 cm^3
• 极化性: 36.629616 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 2.06
• LOG S: -2.33
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7