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

• ChemBase编号: 457462
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1(nc(c(c1C)CC(=O)N1CCC(c2c(cn[nH]2)CC)CC1)C)c1ccccc1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-4-18-15-24-25-23(18)19-10-12-27(13-11-19)22(29)14-21-16(2)26-28(17(21)3)20-8-6-5-7-9-20/h5-9,15,19H,4,10-14H2,1-3H3,(H,24,25)
• InChIKey: UBKXSBZRRGPTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 1-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-4-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0425248
• LogD (pH = 7.4): 3.0435512
• Log P: 3.0435643
• 摩尔折射率: 117.1538 cm^3
• 极化性: 44.306988 Å^3
• 极化表面积: 66.81 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: 1
• Log P: 4.23
• LOG S: -6.53
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4