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

• ChemBase编号: 586463
• 分子式: C20H22FN3O
• 平均质量: 339.4065832
• 单一同位素质量: 339.17469056
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(CC(c1ccccc1)O)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1F)C)CC(c1ccccc1)O
• InChI: InChI=1S/C20H22FN3O/c1-23(14-19(25)15-8-4-3-5-9-15)12-16-13-24(2)22-20(16)17-10-6-7-11-18(17)21/h3-11,13,19,25H,12,14H2,1-2H3
• InChIKey: UASVERLKBZXRCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.111566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5478413
• LogD (pH = 7.4): 2.2351522
• Log P: 3.6124184
• 摩尔折射率: 109.0598 cm^3
• 极化性: 38.610565 Å^3
• 极化表面积: 41.29 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: 4
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.64
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 6