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

• ChemBase编号: 621240
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: c1(n(nc(c1)CC)C)C(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O2/c1-3-12-9-15(21(2)20-12)17(23)22-6-7-24-16(10-22)11-4-5-13(18)14(19)8-11/h4-5,8-9,16H,3,6-7,10H2,1-2H3
• InChIKey: WNEFOIZBEIIHCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.224741
• LogD (pH = 7.4): 3.2248333
• Log P: 3.2248344
• 摩尔折射率: 105.896 cm^3
• 极化性: 36.098614 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: 1.75
• LOG S: -3.38
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3