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

• ChemBase编号: 691435
• 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(Cc1ccncc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1c[nH]nc1c1ccc(cc1)F)Cc1ccncc1)CO
• InChI: InChI=1S/C20H23FN4O/c1-2-19(14-26)25(12-15-7-9-22-10-8-15)13-17-11-23-24-20(17)16-3-5-18(21)6-4-16/h3-11,19,26H,2,12-14H2,1H3,(H,23,24)
• InChIKey: LUAQEYYICRYQAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.9854432
• Log P: 3.1504004
• 摩尔折射率: 100.9595 cm^3
• 极化性: 39.617058 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
• Acid pKa: 14.40597
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24052043

Provided by Chembridge

• 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
• 质子受体: 4
• 质子供体: 2