2-methoxy-2-phenyl-N-[1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 344729
• 分子式: C24H32N6O2
• 平均质量: 436.54988
• 单一同位素质量: 436.25867429
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)C(C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1n[nH]c(c1)C(C)C
• InChI: InChI=1S/C24H32N6O2/c1-17(2)21-15-19(27-28-21)16-29-13-10-20(11-14-29)30-22(9-12-25-30)26-24(31)23(32-3)18-7-5-4-6-8-18/h4-9,12,15,17,20,23H,10-11,13-14,16H2,1-3H3,(H,26,31)(H,27,28)
• InChIKey: WLKDMQMPUWEEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-N-[1-(1-{[5-(propan-2-yl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: N-(2-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-methoxy-2-phenylacetamide
• 别名: N-(1-{1-[(5-isopropyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-methoxy-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.693445
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.109697
• LogD (pH = 7.4): 2.5382767
• Log P: 2.7144067
• 摩尔折射率: 137.2632 cm^3
• 极化性: 47.753487 Å^3
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.17
• LOG S: -5.45
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 6