1-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 578532
• 分子式: C23H37N5O2
• 平均质量: 415.57218
• 单一同位素质量: 415.29472545
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN(Cc1cn(nc1C)C)C)O
• InChI: InChI=1S/C23H37N5O2/c1-5-27-9-11-28(12-10-27)17-22(29)18-30-23-8-6-7-20(13-23)14-25(3)15-21-16-26(4)24-19(21)2/h6-8,13,16,22,29H,5,9-12,14-15,17-18H2,1-4H3
• InChIKey: OHZYXOILPRCPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-(3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenoxy)-3-(4-ethyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.3484576
• LogD (pH = 7.4): 0.14206274
• Log P: 1.6329118
• 摩尔折射率: 133.9517 cm^3
• 极化性: 47.494396 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 9