2-methyl-N-{1-[1-(pyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 420221
• 分子式: C20H22N6O
• 平均质量: 362.42828
• 单一同位素质量: 362.18550935
• SMILES: c1(n(ncc1)C1CCN(c2ncccn2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C)Nc1ccnn1C1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H22N6O/c1-15-5-2-3-6-17(15)19(27)24-18-7-12-23-26(18)16-8-13-25(14-9-16)20-21-10-4-11-22-20/h2-7,10-12,16H,8-9,13-14H2,1H3,(H,24,27)
• InChIKey: CJHZRAZZDRIIBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.271532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.766589
• LogD (pH = 7.4): 2.7688758
• Log P: 2.7689052
• 摩尔折射率: 117.3493 cm^3
• 极化性: 38.858078 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.45
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4