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

• ChemBase编号: 400491
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: n1(nc(cc1C)C)CCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCn2nc(cc2C)C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H34N4O4/c1-17-12-18(2)26(24-17)7-6-23-14-19-4-5-21(22(13-19)28-3)30-16-20(27)15-25-8-10-29-11-9-25/h4-5,12-13,20,23,27H,6-11,14-16H2,1-3H3
• InChIKey: TUOYMOWYFNNKSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078622
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.0935862
• LogD (pH = 7.4): -0.5366462
• Log P: 0.9465737
• 摩尔折射率: 128.0221 cm^3
• 极化性: 45.42595 Å^3
• 极化表面积: 81.01 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: 2
• Log P: 1.31
• LOG S: -2.49
• 极化表面积: 81.01 Å^2
• 可自由旋转的化学键: 10