3-(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)amino}-1-hydroxyethyl)phenol

• ChemBase编号: 742609
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1([nH]nc(c1)CN(CC(c1cc(O)ccc1)O)CC)C(C)(C)C
• Canonical SMILES: CCN(CC(c1cccc(c1)O)O)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H27N3O2/c1-5-21(11-14-10-17(20-19-14)18(2,3)4)12-16(23)13-7-6-8-15(22)9-13/h6-10,16,22-23H,5,11-12H2,1-4H3,(H,19,20)
• InChIKey: MCUBQNFCICSKKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)amino}-1-hydroxyethyl)phenol
• IUPAC传统名: 3-(2-{[(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)amino}-1-hydroxyethyl)phenol
• 别名: 3-{2-[[(5-tert-butyl-1H-pyrazol-3-yl)methyl](ethyl)amino]-1-hydroxyethyl}phenol

理论计算性质

JChem

• Acid pKa: 9.367908
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.91365117
• LogD (pH = 7.4): 2.5495503
• Log P: 2.773022
• 摩尔折射率: 93.6139 cm^3
• 极化性: 35.96598 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.06
• LOG S: -2.54
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 7