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

• ChemBase编号: 435847
• 分子式: C22H26FN3O2
• 平均质量: 383.4591432
• 单一同位素质量: 383.20090531
• SMILES: n1(nc(c(c1)CN(CCCO)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: OCCCN(Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C)C
• InChI: InChI=1S/C22H26FN3O2/c1-16-7-4-5-8-20(16)26-15-18(14-25(2)11-6-12-27)22(24-26)17-9-10-21(28-3)19(23)13-17/h4-5,7-10,13,15,27H,6,11-12,14H2,1-3H3
• InChIKey: RLWHVKLDBZXJKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)propan-1-ol
• IUPAC传统名: 3-({[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)amino)propan-1-ol
• 别名: 3-[{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]-1-propanol

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.9333725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8598888
• LogD (pH = 7.4): 2.5579824
• Log P: 3.9018466
• 摩尔折射率: 110.6051 cm^3
• 极化性: 43.643795 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.48
• LOG S: -3.96
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8