methyl 5-[2-(3,4-dichlorophenyl)morpholine-4-carbonyl]-1-methyl-1H-pyrazole-3-carboxylate

• ChemBase编号: 613411
• 分子式: C17H17Cl2N3O4
• 平均质量: 398.24058
• 单一同位素质量: 397.0596114
• SMILES: c1(cc(nn1C)C(=O)OC)C(=O)N1CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: COC(=O)c1nn(c(c1)C(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl)C
• InChI: InChI=1S/C17H17Cl2N3O4/c1-21-14(8-13(20-21)17(24)25-2)16(23)22-5-6-26-15(9-22)10-3-4-11(18)12(19)7-10/h3-4,7-8,15H,5-6,9H2,1-2H3
• InChIKey: LBALXDUVNKILSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5822558
• LogD (pH = 7.4): 2.5822558
• Log P: 2.5822558
• 摩尔折射率: 108.3309 cm^3
• 极化性: 37.038956 Å^3
• 极化表面积: 73.66 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: 5
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.8
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4