2-(3,4-dichlorophenyl)-4-(3-ethyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 644027
• 分子式: C16H17Cl2N3O2
• 平均质量: 354.23108
• 单一同位素质量: 353.06978216
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)[nH]nc(c1)CC
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O2/c1-2-11-8-14(20-19-11)16(22)21-5-6-23-15(9-21)10-3-4-12(17)13(18)7-10/h3-4,7-8,15H,2,5-6,9H2,1H3,(H,19,20)
• InChIKey: PJPJNYGAPZKCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dichlorophenyl)-4-(3-ethyl-1H-pyrazole-5-carbonyl)morpholine
• IUPAC传统名: 2-(3,4-dichlorophenyl)-4-(5-ethyl-2H-pyrazole-3-carbonyl)morpholine
• 别名: 2-(3,4-dichlorophenyl)-4-[(3-ethyl-1H-pyrazol-5-yl)carbonyl]morpholine

理论计算性质

JChem

• Acid pKa: 9.780197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1010084
• LogD (pH = 7.4): 3.0993953
• Log P: 3.1011584
• 摩尔折射率: 90.68 cm^3
• 极化性: 34.346703 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 1.9
• LOG S: -3.4
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3