1-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyridin-4-yl)ethan-1-one

• ChemBase编号: 653124
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)Cc2ccncc2)CC1
• Canonical SMILES: CC(c1cc([nH]n1)C1CCN(CC1)C(=O)Cc1ccncc1)C
• InChI: InChI=1S/C18H24N4O/c1-13(2)16-12-17(21-20-16)15-5-9-22(10-6-15)18(23)11-14-3-7-19-8-4-14/h3-4,7-8,12-13,15H,5-6,9-11H2,1-2H3,(H,20,21)
• InChIKey: RHHRKLSTSPNJAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.736057
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7119269
• LogD (pH = 7.4): 1.8243499
• Log P: 1.8260441
• 摩尔折射率: 91.0447 cm^3
• 极化性: 34.640575 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -1.83
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4