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

• ChemBase编号: 741354
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1CCOC(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H24FN3O3/c1-3-25-10-9-23-17(12-14(2)21-23)19(24)22-8-11-26-18(13-22)15-4-6-16(20)7-5-15/h4-7,12,18H,3,8-11,13H2,1-2H3
• InChIKey: WWHMGGNWZLJTPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7686381
• LogD (pH = 7.4): 1.7687423
• Log P: 1.7687438
• 摩尔折射率: 107.668 cm^3
• 极化性: 36.35484 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.48
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6