1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 766177
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c2c(N3CCOCC3)ccc(c2)C(=O)C)c([nH]nc1C)C
• Canonical SMILES: CC(=O)c1ccc(c(c1)c1c(C)n[nH]c1C)N1CCOCC1
• InChI: InChI=1S/C17H21N3O2/c1-11-17(12(2)19-18-11)15-10-14(13(3)21)4-5-16(15)20-6-8-22-9-7-20/h4-5,10H,6-9H2,1-3H3,(H,18,19)
• InChIKey: IEZMOEUDFBEOBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-(morpholin-4-yl)phenyl]ethanone
• 别名: 1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)-4-morpholin-4-ylphenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.269985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7006209
• LogD (pH = 7.4): 1.7027503
• Log P: 1.7027776
• 摩尔折射率: 88.5287 cm^3
• 极化性: 33.811268 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: 2.11
• LOG S: -3.19
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 3