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

• ChemBase编号: 518583
• 分子式: C24H39N5O3
• 平均质量: 445.59816
• 单一同位素质量: 445.30529013
• SMILES: n1(nc(cc1C)C)CCN(Cc1cc(OCC(CN2CCN(CC2)C)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCN(CC1)C)O)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C24H39N5O3/c1-19-14-20(2)29(25-19)13-10-27(4)16-21-6-7-23(31-5)24(15-21)32-18-22(30)17-28-11-8-26(3)9-12-28/h6-7,14-15,22,30H,8-13,16-18H2,1-5H3
• InChIKey: WAFCTJUMCHLRCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078742
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.7811394
• LogD (pH = 7.4): -0.23315012
• Log P: 1.3952416
• 摩尔折射率: 140.2924 cm^3
• 极化性: 49.935062 Å^3
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.91
• LOG S: -1.69
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 10