1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 542827
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(C(=O)C(=O)CC(C)C)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)C(=O)CC(C)C
• InChI: InChI=1S/C16H25N3O2/c1-4-12-9-17-18-15(12)13-6-5-7-19(10-13)16(21)14(20)8-11(2)3/h9,11,13H,4-8,10H2,1-3H3,(H,17,18)
• InChIKey: KKCZYEFMCMTSQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-4-methylpentane-1,2-dione
• 别名: 1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-4-methyl-1-oxopentan-2-one

理论计算性质

JChem

• Acid pKa: 15.256257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.555238
• LogD (pH = 7.4): 2.5553727
• Log P: 2.5553744
• 摩尔折射率: 83.3527 cm^3
• 极化性: 31.556828 Å^3
• 极化表面积: 66.06 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: 1.67
• LOG S: -2.75
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5