2-(2-methoxyethyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 520916
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(OCC1)CCOC
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCOC(C1)CCOC)C
• InChI: InChI=1S/C15H25N3O3/c1-4-5-12-10-14(17(2)16-12)15(19)18-7-9-21-13(11-18)6-8-20-3/h10,13H,4-9,11H2,1-3H3
• InChIKey: PUPHIWYLIDGJOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(2-methoxyethyl)-4-(2-methyl-5-propylpyrazole-3-carbonyl)morpholine
• 别名: 2-(2-methoxyethyl)-4-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7497362
• LogD (pH = 7.4): 0.7498238
• Log P: 0.74982494
• 摩尔折射率: 92.1837 cm^3
• 极化性: 30.767584 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.71
• LOG S: -2.06
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6