5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpentan-1-ol

• ChemBase编号: 722606
• 分子式: C17H24FN3O
• 平均质量: 305.3903632
• 单一同位素质量: 305.19034062
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCCCC(CO)(C)C
• Canonical SMILES: OCC(CCCNCc1c[nH]nc1c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C17H24FN3O/c1-17(2,12-22)8-3-9-19-10-14-11-20-21-16(14)13-4-6-15(18)7-5-13/h4-7,11,19,22H,3,8-10,12H2,1-2H3,(H,20,21)
• InChIKey: PQEXYQSSAICPSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpentan-1-ol
• IUPAC传统名: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpentan-1-ol
• 别名: 5-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-2,2-dimethylpentan-1-ol

理论计算性质

JChem

• Acid pKa: 14.5036125
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.11826938
• LogD (pH = 7.4): 0.75443304
• Log P: 3.086319
• 摩尔折射率: 87.247 cm^3
• 极化性: 34.60758 Å^3
• 极化表面积: 60.94 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: 3
• 质子供体: 3
• Log P: 2.52
• LOG S: -2.57
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 8