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

• ChemBase编号: 358140
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C)C
• InChI: InChI=1S/C21H27N3O2/c1-14(2)11-19(25)21(26)24-10-4-5-17(13-24)20-18(12-22-23-20)16-8-6-15(3)7-9-16/h6-9,12,14,17H,4-5,10-11,13H2,1-3H3,(H,22,23)
• InChIKey: FAOCZCWOOFJIPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7579648
• LogD (pH = 7.4): 3.7580302
• Log P: 3.7580311
• 摩尔折射率: 103.8879 cm^3
• 极化性: 40.665054 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: 3.1
• LOG S: -4.42
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5