[2,2-dimethyl-3-(morpholin-4-yl)propyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

• ChemBase编号: 466489
• 分子式: C20H38N4O2
• 平均质量: 366.54132
• 单一同位素质量: 366.29947648
• SMILES: c1(c(n(nc1C)CC)C)CN(CC(CN1CCOCC1)(C)C)CCOC
• Canonical SMILES: COCCN(CC(CN1CCOCC1)(C)C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H38N4O2/c1-7-24-18(3)19(17(2)21-24)14-23(8-11-25-6)16-20(4,5)15-22-9-12-26-13-10-22/h7-16H2,1-6H3
• InChIKey: PJVOKYIYZRGTOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,2-dimethyl-3-(morpholin-4-yl)propyl][(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine
• IUPAC传统名: [2,2-dimethyl-3-(morpholin-4-yl)propyl][(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amine
• 别名: (2,2-dimethyl-3-morpholin-4-ylpropyl)[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amine

理论计算性质

Provided by Chembridge

• Log P: 2.59
• LOG S: -3.08
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 119.7557 cm^3
• 极化性: 41.90763 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.7459217
• LogD (pH = 7.4): 0.47607493
• Log P: 1.8150455