1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 443804
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C19H27N3O2/c1-14-4-5-15(2)17(10-14)18-16(11-20-21-18)12-22-8-3-6-19(24,13-23)7-9-22/h4-5,10-11,23-24H,3,6-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: UQANXROAJKBRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.748738
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.76002204
• LogD (pH = 7.4): 0.9034957
• Log P: 2.347834
• 摩尔折射率: 97.6855 cm^3
• 极化性: 38.391468 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.52
• LOG S: -1.89
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 4