2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol

• ChemBase编号: 397454
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccccn1)CO
• InChI: InChI=1S/C20H23FN4O/c1-2-19(14-26)25(13-18-5-3-4-10-22-18)12-16-11-23-24-20(16)15-6-8-17(21)9-7-15/h3-11,19,26H,2,12-14H2,1H3,(H,23,24)
• InChIKey: IXEWSPQUXQWOOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino)butan-1-ol
• 别名: 2-[{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(pyridin-2-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 14.405943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1622545
• LogD (pH = 7.4): 2.8301017
• Log P: 3.231872
• 摩尔折射率: 100.4373 cm^3
• 极化性: 39.618164 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -1.7
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8