2-methoxy-N-(1-{1-[2-(3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 502801
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cn2nc(cc2)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cn1ccc(n1)C)c1ccccc1
• InChI: InChI=1S/C23H28N6O3/c1-17-9-15-28(26-17)16-21(30)27-13-10-19(11-14-27)29-20(8-12-24-29)25-23(31)22(32-2)18-6-4-3-5-7-18/h3-9,12,15,19,22H,10-11,13-14,16H2,1-2H3,(H,25,31)
• InChIKey: DNASBOLDNQYHOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97696525
• LogD (pH = 7.4): 0.9779066
• Log P: 0.97792065
• 摩尔折射率: 142.6051 cm^3
• 极化性: 45.70032 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.69
• LOG S: -5.29
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 6