2-(4-fluorophenyl)-4-(3-methyl-1H-pyrazole-5-carbonyl)morpholine

• ChemBase编号: 666636
• 分子式: C15H16FN3O2
• 平均质量: 289.3048432
• 单一同位素质量: 289.12265499
• SMILES: c1(C(=O)N2CC(c3ccc(cc3)F)OCC2)[nH]nc(c1)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C15H16FN3O2/c1-10-8-13(18-17-10)15(20)19-6-7-21-14(9-19)11-2-4-12(16)5-3-11/h2-5,8,14H,6-7,9H2,1H3,(H,17,18)
• InChIKey: UIYKACSOQUQHGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3350526
• LogD (pH = 7.4): 1.333708
• Log P: 1.3352352
• 摩尔折射率: 76.6599 cm^3
• 极化性: 28.380993 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.62
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2