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

• ChemBase编号: 757347
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: N1(C(=O)CCc2n[nH]c(c2C)C)CC(C1)c1cnccc1
• Canonical SMILES: O=C(N1CC(C1)c1cccnc1)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C16H20N4O/c1-11-12(2)18-19-15(11)5-6-16(21)20-9-14(10-20)13-4-3-7-17-8-13/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: MALQPLRTSBWOMM-UHFFFAOYSA-N

名称和登记号

名称

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

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): 0.7860833
• LogD (pH = 7.4): 0.86973774
• Log P: 0.87094486
• 摩尔折射率: 82.2876 cm^3
• 极化性: 30.884691 Å^3
• 极化表面积: 61.88 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: 1.01
• LOG S: -0.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4