3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one

• ChemBase编号: 659017
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(c2ccc(cc2)F)OCC1)C)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)C1OCCN(C1)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H24FN3O3/c1-13-20(15(3)25)14(2)24(22-13)9-8-19(26)23-10-11-27-18(12-23)16-4-6-17(21)7-5-16/h4-7,18H,8-12H2,1-3H3
• InChIKey: UPDRNHDBMOWDMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
• 别名: 1-(1-{3-[2-(4-fluorophenyl)morpholin-4-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.352903
• LogD (pH = 7.4): 1.3535242
• Log P: 1.3535321
• 摩尔折射率: 111.0787 cm^3
• 极化性: 37.76561 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.34
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5