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

• ChemBase编号: 333001
• 分子式: C22H34N4O3S
• 平均质量: 434.59536
• 单一同位素质量: 434.23516197
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(c(OCC(CN2CCSCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCSCC1)O)CN(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C22H34N4O3S/c1-17-19(14-25(3)23-17)13-24(2)12-18-5-6-21(22(11-18)28-4)29-16-20(27)15-26-7-9-30-10-8-26/h5-6,11,14,20,27H,7-10,12-13,15-16H2,1-4H3
• InChIKey: BOHRGOQWQLRVGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078799
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.7058833
• LogD (pH = 7.4): 0.6965399
• Log P: 1.6324718
• 摩尔折射率: 134.9763 cm^3
• 极化性: 47.863453 Å^3
• 极化表面积: 62.99 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: 1.73
• LOG S: -2.67
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9