3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one

• ChemBase编号: 557742
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: N1(C(=O)CCc2c([nH]nc2C)C)CC(N2C(C)CCCC2)C1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H28N4O/c1-12-6-4-5-9-21(12)15-10-20(11-15)17(22)8-7-16-13(2)18-19-14(16)3/h12,15H,4-11H2,1-3H3,(H,18,19)
• InChIKey: RWWMHZXYXVZLBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]propan-1-one
• 别名: 1-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]azetidin-3-yl}-2-methylpiperidine

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): -1.0244546
• LogD (pH = 7.4): 0.7487158
• Log P: 1.5049156
• 摩尔折射率: 89.2919 cm^3
• 极化性: 34.034138 Å^3
• 极化表面积: 52.23 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: 2.28
• LOG S: -3.37
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4