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

• ChemBase编号: 522353
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n(ncc1)C1CCN(c2ncccn2)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)c1ncccn1)c1ccccc1
• InChI: InChI=1S/C21H24N6O2/c1-29-19(16-6-3-2-4-7-16)20(28)25-18-8-13-24-27(18)17-9-14-26(15-10-17)21-22-11-5-12-23-21/h2-8,11-13,17,19H,9-10,14-15H2,1H3,(H,25,28)
• InChIKey: KQFMFPJVAAKHIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1613016
• LogD (pH = 7.4): 2.163586
• Log P: 2.1636171
• 摩尔折射率: 122.4489 cm^3
• 极化性: 41.49595 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.52
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6