4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-chlorophenyl)morpholine

• ChemBase编号: 483865
• 分子式: C17H21Cl2N3O
• 平均质量: 354.27414
• 单一同位素质量: 353.10616767
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCOC(C1)c1ccc(cc1)Cl)Cl)C
• InChI: InChI=1S/C17H21Cl2N3O/c1-3-15-14(17(19)21(2)20-15)10-22-8-9-23-16(11-22)12-4-6-13(18)7-5-12/h4-7,16H,3,8-11H2,1-2H3
• InChIKey: LRPOHLQIKWYATE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-chlorophenyl)morpholine
• IUPAC传统名: 4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-2-(4-chlorophenyl)morpholine
• 别名: 4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-2-(4-chlorophenyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0126836
• LogD (pH = 7.4): 3.6446471
• Log P: 3.6632483
• 摩尔折射率: 105.6905 cm^3
• 极化性: 36.568893 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -3.85
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4