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

• ChemBase编号: 577050
• 分子式: C17H21Cl2N3O
• 平均质量: 354.27414
• 单一同位素质量: 353.10616767
• SMILES: c1(c(n(nc1)CC)C)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H21Cl2N3O/c1-3-22-12(2)14(9-20-22)10-21-6-7-23-17(11-21)13-4-5-15(18)16(19)8-13/h4-5,8-9,17H,3,6-7,10-11H2,1-2H3
• InChIKey: DSFYTXYIVYYXKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0708835
• LogD (pH = 7.4): 3.6565995
• Log P: 3.6727011
• 摩尔折射率: 106.3693 cm^3
• 极化性: 36.563515 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: 3.18
• LOG S: -3.49
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4