2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol

• ChemBase编号: 486427
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN(C(C)C)CCO
• Canonical SMILES: OCCN(C(C)C)Cc1cn(nc1c1cccc(c1)F)c1ccc(cc1)OC
• InChI: InChI=1S/C22H26FN3O2/c1-16(2)25(11-12-27)14-18-15-26(20-7-9-21(28-3)10-8-20)24-22(18)17-5-4-6-19(23)13-17/h4-10,13,15-16,27H,11-12,14H2,1-3H3
• InChIKey: ZRMITFMIMHXKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(propan-2-yl)amino)ethan-1-ol
• IUPAC传统名: 2-({[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(isopropyl)amino)ethanol
• 别名: 2-[{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(isopropyl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 15.59208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.87539804
• LogD (pH = 7.4): 2.4435213
• Log P: 4.1018486
• 摩尔折射率: 109.8659 cm^3
• 极化性: 43.722248 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 4.35
• LOG S: -4.7
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8