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

• ChemBase编号: 716235
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: c1(C(=O)N2CC(c3cc(c(cc3)Cl)Cl)OCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H19Cl2N3O2/c1-3-22-11(2)13(9-20-22)17(23)21-6-7-24-16(10-21)12-4-5-14(18)15(19)8-12/h4-5,8-9,16H,3,6-7,10H2,1-2H3
• InChIKey: VHUWEAJGISPWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.91

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0292525
• LogD (pH = 7.4): 3.0292962
• Log P: 3.0292966
• 摩尔折射率: 106.6984 cm^3
• 极化性: 36.09895 Å^3
• 极化表面积: 47.36 Å^2