2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethan-1-one

• ChemBase编号: 606355
• 分子式: C16H18ClN3O2
• 平均质量: 319.78602
• 单一同位素质量: 319.10875451
• SMILES: n1(nc(c(c1)Cl)C)CC(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)Cn1nc(c(c1)Cl)C
• InChI: InChI=1S/C16H18ClN3O2/c1-11-4-3-5-13(6-11)22-14-7-19(8-14)16(21)10-20-9-15(17)12(2)18-20/h3-6,9,14H,7-8,10H2,1-2H3
• InChIKey: GHLQESWMKSIOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-3-methyl-1H-pyrazol-1-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(4-chloro-3-methylpyrazol-1-yl)-1-[3-(3-methylphenoxy)azetidin-1-yl]ethanone
• 别名: 4-chloro-3-methyl-1-{2-[3-(3-methylphenoxy)-1-azetidinyl]-2-oxoethyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.300487
• LogD (pH = 7.4): 2.3006248
• Log P: 2.3006268
• 摩尔折射率: 95.3525 cm^3
• 极化性: 32.55068 Å^3
• 极化表面积: 47.36 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: 0
• Log P: 2.97
• LOG S: -4.07
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4