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

• ChemBase编号: 532681
• 分子式: C18H22FN5
• 平均质量: 327.3991832
• 单一同位素质量: 327.18592395
• SMILES: c1(n(ccn1)C)C(NCc1c(n[nH]c1)c1ccc(cc1)F)CCC
• Canonical SMILES: CCCC(c1nccn1C)NCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN5/c1-3-4-16(18-20-9-10-24(18)2)21-11-14-12-22-23-17(14)13-5-7-15(19)8-6-13/h5-10,12,16,21H,3-4,11H2,1-2H3,(H,22,23)
• InChIKey: IODZQZHFVUAUNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(1-methyl-1H-imidazol-2-yl)butyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(1-methylimidazol-2-yl)butyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(1-methyl-1H-imidazol-2-yl)butan-1-amine

理论计算性质

JChem

• Acid pKa: 14.503393
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4423904
• LogD (pH = 7.4): 3.0294578
• Log P: 3.450257
• 摩尔折射率: 93.384 cm^3
• 极化性: 36.630463 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: 1.97
• LOG S: -2.26
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7