N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide

• ChemBase编号: 456139
• 分子式: C19H25FN4O2
• 平均质量: 360.4258032
• 单一同位素质量: 360.19615428
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)CN1CC(c2ccc(cc2)F)OCC1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)CN1CCOC(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H25FN4O2/c1-4-24-14(3)19(13(2)22-24)21-18(25)12-23-9-10-26-17(11-23)15-5-7-16(20)8-6-15/h5-8,17H,4,9-12H2,1-3H3,(H,21,25)
• InChIKey: SWWHRFHKZRXUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide
• IUPAC传统名: N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-[2-(4-fluorophenyl)morpholin-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.426356
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.857288
• LogD (pH = 7.4): 1.9255134
• Log P: 1.9264958
• 摩尔折射率: 111.3169 cm^3
• 极化性: 37.275608 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.17
• LOG S: -4.54
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5