3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 711413
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(c2c(cn[nH]2)CC)CCC1)C)C(=O)C
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H29N5O2/c1-5-16-11-21-22-20(16)17-7-6-9-24(12-17)18(27)8-10-25-14(3)19(15(4)26)13(2)23-25/h11,17H,5-10,12H2,1-4H3,(H,21,22)
• InChIKey: OUCPIQFYGJENNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]propan-1-one
• 别名: 1-(1-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 14.989215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0612922
• LogD (pH = 7.4): 1.0620482
• Log P: 1.0620579
• 摩尔折射率: 117.4759 cm^3
• 极化性: 39.637268 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.98
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6