4-methyl-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pentane-1,2-dione

• ChemBase编号: 498588
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)C
• InChI: InChI=1S/C21H27N3O2/c1-14(2)11-19(25)21(26)24-9-7-16(8-10-24)20-18(13-22-23-20)17-6-4-5-15(3)12-17/h4-6,12-14,16H,7-11H2,1-3H3,(H,22,23)
• InChIKey: BBNZDXNGKWTSGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.716408
• LogD (pH = 7.4): 3.7164736
• Log P: 3.7164745
• 摩尔折射率: 103.9867 cm^3
• 极化性: 40.66617 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: 3.09
• LOG S: -4.42
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5