2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethan-1-one

• ChemBase编号: 696423
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)Cc2c([nH]nc2C)C)C(CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C1CCN1C(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N3O2/c1-11-15(12(2)19-18-11)10-17(21)20-8-7-16(20)13-5-4-6-14(9-13)22-3/h4-6,9,16H,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: YZIIZFVSCFPMSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(3-methoxyphenyl)azetidin-1-yl]ethanone
• 别名: 4-{2-[2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.11121
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3984444
• LogD (pH = 7.4): 1.4014839
• Log P: 1.4015229
• 摩尔折射率: 86.0522 cm^3
• 极化性: 32.4544 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.03
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4