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

• ChemBase编号: 602044
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C18H23N3O2/c1-12-5-4-6-15(9-12)23-16-10-21(11-16)18(22)8-7-17-13(2)14(3)19-20-17/h4-6,9,16H,7-8,10-11H2,1-3H3,(H,19,20)
• InChIKey: RKPNRQBZVWDOIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.737235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6325293
• LogD (pH = 7.4): 2.632765
• Log P: 2.6327682
• 摩尔折射率: 90.3313 cm^3
• 极化性: 34.22678 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.81
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5