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

• ChemBase编号: 660873
• 分子式: C17H18ClN3O4
• 平均质量: 363.79552
• 单一同位素质量: 363.09858375
• SMILES: c1(cc(nn1C)C(=O)OC)C(=O)N1CC(c2ccc(cc2)Cl)OCC1
• Canonical SMILES: COC(=O)c1nn(c(c1)C(=O)N1CCOC(C1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H18ClN3O4/c1-20-14(9-13(19-20)17(23)24-2)16(22)21-7-8-25-15(10-21)11-3-5-12(18)6-4-11/h3-6,9,15H,7-8,10H2,1-2H3
• InChIKey: NALFRPMMZQNIRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[2-(4-chlorophenyl)morpholine-4-carbonyl]-1-methyl-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 5-[2-(4-chlorophenyl)morpholine-4-carbonyl]-1-methylpyrazole-3-carboxylate
• 别名: methyl 5-{[2-(4-chlorophenyl)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): 1.978211
• LogD (pH = 7.4): 1.9782112
• Log P: 1.9782112
• 摩尔折射率: 103.5261 cm^3
• 极化性: 35.068798 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: 0.35
• LOG S: -3.46
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4