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

• ChemBase编号: 437459
• 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)c1c(C)cccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)c1[nH]ncc1c1ccccc1C)C
• InChI: InChI=1S/C21H27N3O2/c1-14(2)12-19(25)21(26)24-10-8-16(9-11-24)20-18(13-22-23-20)17-7-5-4-6-15(17)3/h4-7,13-14,16H,8-12H2,1-3H3,(H,22,23)
• InChIKey: ZNCPYRUVVWIALC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.351173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7164083
• LogD (pH = 7.4): 3.7164736
• Log P: 3.7164745
• 摩尔折射率: 103.9867 cm^3
• 极化性: 40.665985 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