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

• ChemBase编号: 819946
• 分子式: C20H23FN4
• 平均质量: 338.4218232
• 单一同位素质量: 338.19067498
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H23FN4/c1-14-8-9-22-19(10-14)11-15(2)25(3)13-17-12-23-24-20(17)16-4-6-18(21)7-5-16/h4-10,12,15H,11,13H2,1-3H3,(H,23,24)
• InChIKey: KLFVGVZUBHBAJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.501395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.820128
• LogD (pH = 7.4): 2.341815
• Log P: 4.149886
• 摩尔折射率: 99.3616 cm^3
• 极化性: 38.860107 Å^3
• 极化表面积: 44.81 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: 3.47
• LOG S: -2.32
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6