3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(3-ethylphenoxy)azetidin-1-yl]propan-1-one

• ChemBase编号: 536953
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N3O2/c1-4-15-6-5-7-16(10-15)24-17-11-22(12-17)19(23)9-8-18-13(2)20-21-14(18)3/h5-7,10,17H,4,8-9,11-12H2,1-3H3,(H,20,21)
• InChIKey: NYWPAENRVNGNEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(3-ethylphenoxy)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(3-ethylphenoxy)azetidin-1-yl]propan-1-one
• 别名: 4-{3-[3-(3-ethylphenoxy)-1-azetidinyl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8179429
• LogD (pH = 7.4): 2.8213263
• Log P: 2.8213696
• 摩尔折射率: 94.9064 cm^3
• 极化性: 36.06352 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.36
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6