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

• ChemBase编号: 496566
• 分子式: C23H36N4O4
• 平均质量: 432.55634
• 单一同位素质量: 432.27365565
• SMILES: n1n(c(cc1C)C)CCCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2nc(cc2C)C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C23H36N4O4/c1-18-13-19(2)27(25-18)8-4-7-24-15-20-5-6-22(23(14-20)29-3)31-17-21(28)16-26-9-11-30-12-10-26/h5-6,13-14,21,24,28H,4,7-12,15-17H2,1-3H3
• InChIKey: UZNBZBFTDOKQGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078632
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2350774
• LogD (pH = 7.4): -1.1614076
• Log P: 1.0065334
• 摩尔折射率: 132.8875 cm^3
• 极化性: 47.26505 Å^3
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.57
• LOG S: -2.87
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 11