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

• ChemBase编号: 674842
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: n1[nH]c(c(c1C)CCNCc1cc(c(OCC(CN2CCOCC2)O)cc1)OC)C
• Canonical SMILES: COc1cc(CNCCc2c(C)n[nH]c2C)ccc1OCC(CN1CCOCC1)O
• InChI: InChI=1S/C22H34N4O4/c1-16-20(17(2)25-24-16)6-7-23-13-18-4-5-21(22(12-18)28-3)30-15-19(27)14-26-8-10-29-11-9-26/h4-5,12,19,23,27H,6-11,13-15H2,1-3H3,(H,24,25)
• InChIKey: PPBXFIRNLVXYQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.075915
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.1971397
• LogD (pH = 7.4): -1.0777044
• Log P: 1.034311
• 摩尔折射率: 118.0847 cm^3
• 极化性: 45.42793 Å^3
• 极化表面积: 91.87 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: 7
• 质子供体: 3
• Log P: 0.83
• LOG S: -2.2
• 极化表面积: 91.87 Å^2
• 可自由旋转的化学键: 10