1-[2-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 534451
• 分子式: C23H37N5O3
• 平均质量: 431.57158
• 单一同位素质量: 431.28964007
• SMILES: c1(c(nn(c1)C)C)CN(Cc1c(cc(cc1)OC)OCC(CN1CCN(CC1)C)O)C
• Canonical SMILES: COc1ccc(c(c1)OCC(CN1CCN(CC1)C)O)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C23H37N5O3/c1-18-20(15-27(4)24-18)14-26(3)13-19-6-7-22(30-5)12-23(19)31-17-21(29)16-28-10-8-25(2)9-11-28/h6-7,12,15,21,29H,8-11,13-14,16-17H2,1-5H3
• InChIKey: XBOYYIBGFQHNIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)-5-methoxyphenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(2-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-5-methoxyphenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078901
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1318586
• LogD (pH = 7.4): 0.11189321
• Log P: 1.1184325
• 摩尔折射率: 135.6663 cm^3
• 极化性: 48.167328 Å^3
• 极化表面积: 66.23 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: 8
• 质子供体: 1
• Log P: 0.42
• LOG S: -0.57
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 9