1-[3-(2-methylphenoxy)azetidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 454816
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(C1)Oc1c(C)cccc1
• Canonical SMILES: O=C(N1CC(C1)Oc1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H21N3O2/c1-13-5-2-3-7-16(13)22-15-11-20(12-15)17(21)8-4-6-14-9-18-19-10-14/h2-3,5,7,9-10,15H,4,6,8,11-12H2,1H3,(H,18,19)
• InChIKey: PKXAMSBTLBBEGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxy)azetidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 4-{4-[3-(2-methylphenoxy)-1-azetidinyl]-4-oxobutyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4902942
• LogD (pH = 7.4): 2.4904363
• Log P: 2.490438
• 摩尔折射率: 85.1652 cm^3
• 极化性: 32.542652 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: 2.2
• LOG S: -3.26
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6