2-ethoxy-6-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)phenol

• ChemBase编号: 816869
• 分子式: C18H27N3O2
• 平均质量: 317.42588
• 单一同位素质量: 317.21032712
• SMILES: c1(cn(nc1)C)CN(Cc1c(c(OCC)ccc1)O)CC(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C18H27N3O2/c1-5-23-17-8-6-7-16(18(17)22)13-21(10-14(2)3)12-15-9-19-20(4)11-15/h6-9,11,14,22H,5,10,12-13H2,1-4H3
• InChIKey: ODDALRPCTKVVLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-6-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)phenol
• IUPAC传统名: 2-ethoxy-6-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}phenol
• 别名: 2-ethoxy-6-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)phenol

理论计算性质

JChem

• Acid pKa: 8.561484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05434862
• LogD (pH = 7.4): 1.6724237
• Log P: 2.644342
• 摩尔折射率: 105.0536 cm^3
• 极化性: 36.025215 Å^3
• 极化表面积: 50.52 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: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.05
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 8