1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 689515
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CCc2ccncc2)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CCc1ccncc1
• InChI: InChI=1S/C23H26N4O/c1-17-3-2-4-20(15-17)21-16-25-26-23(21)19-9-13-27(14-10-19)22(28)6-5-18-7-11-24-12-8-18/h2-4,7-8,11-12,15-16,19H,5-6,9-10,13-14H2,1H3,(H,25,26)
• InChIKey: JRGQDMCKEKCABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(3-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-oxopropyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.939735
• LogD (pH = 7.4): 3.0546253
• Log P: 3.0563672
• 摩尔折射率: 112.0302 cm^3
• 极化性: 43.78627 Å^3
• 极化表面积: 61.88 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: 3.52
• LOG S: -3.64
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5