{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine

• ChemBase编号: 600407
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(c(c(cc(n1)C)C)CNCc1c(n[nH]c1)c1ccc(cc1)F)OC
• Canonical SMILES: COc1nc(C)cc(c1CNCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H21FN4O/c1-12-8-13(2)23-19(25-3)17(12)11-21-9-15-10-22-24-18(15)14-4-6-16(20)7-5-14/h4-8,10,21H,9,11H2,1-3H3,(H,22,24)
• InChIKey: CRPKEEWRRBSJQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.503501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0201131
• LogD (pH = 7.4): 2.7510207
• Log P: 3.5999348
• 摩尔折射率: 96.8391 cm^3
• 极化性: 37.679848 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.26
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6