ethyl 2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate

• ChemBase编号: 341247
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(c(nn(c1)CC=C)C)CN1C(CC(=O)OCC)COCC1
• Canonical SMILES: C=CCn1nc(c(c1)CN1CCOCC1CC(=O)OCC)C
• InChI: InChI=1S/C16H25N3O3/c1-4-6-19-11-14(13(3)17-19)10-18-7-8-21-12-15(18)9-16(20)22-5-2/h4,11,15H,1,5-10,12H2,2-3H3
• InChIKey: WHTSYIRSPGJIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}morpholin-3-yl)acetate
• 别名: ethyl {4-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]morpholin-3-yl}acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5210142
• LogD (pH = 7.4): 1.2399498
• Log P: 1.2640873
• 摩尔折射率: 96.3047 cm^3
• 极化性: 33.016285 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.79
• LOG S: -1.97
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 8