1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 349321
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: n1(ncc(c1)C)CC(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: Cc1cnn(c1)CC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O2/c1-11-7-19-21(8-11)10-16(22)20-4-5-23-15(9-20)12-2-3-13(17)14(18)6-12/h2-3,6-8,15H,4-5,9-10H2,1H3
• InChIKey: ALLZGWBUSOQHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(4-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-(4-methylpyrazol-1-yl)ethanone
• 别名: 2-(3,4-dichlorophenyl)-4-[(4-methyl-1H-pyrazol-1-yl)acetyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8066463
• LogD (pH = 7.4): 2.806748
• Log P: 2.806749
• 摩尔折射率: 100.6697 cm^3
• 极化性: 34.54858 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.64
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3