2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 555466
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-5-22-10-8-20-19(22)16-7-6-9-23(11-16)17(26)12-24-14(3)18(15(4)25)13(2)21-24/h8,10,16H,5-7,9,11-12H2,1-4H3
• InChIKey: JRQLVDZGOOEBKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.319859
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2505772
• LogD (pH = 7.4): 0.3897079
• Log P: 0.41876608
• 摩尔折射率: 111.4886 cm^3
• 极化性: 37.80381 Å^3
• 极化表面积: 73.02 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: 4
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.94
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5