3-(2-{ethyl[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1-hydroxyethyl)phenol

• ChemBase编号: 383640
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(cn(nc1C)c1ccccc1)CN(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(Cc1cn(nc1C)c1ccccc1)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C21H25N3O2/c1-3-23(15-21(26)17-8-7-11-20(25)12-17)13-18-14-24(22-16(18)2)19-9-5-4-6-10-19/h4-12,14,21,25-26H,3,13,15H2,1-2H3
• InChIKey: OVEYFBYGNRTEQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{ethyl[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1-hydroxyethyl)phenol
• IUPAC传统名: 3-(2-{ethyl[(3-methyl-1-phenylpyrazol-4-yl)methyl]amino}-1-hydroxyethyl)phenol
• 别名: 3-(2-{ethyl[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]amino}-1-hydroxyethyl)phenol

理论计算性质

JChem

• 极化性: 40.730392 Å^3
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.400583
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.54354244
• LogD (pH = 7.4): 2.3095024
• Log P: 3.042153
• 摩尔折射率: 104.8585 cm^3

Provided by Chembridge

• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.27