N-{1-[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-methylbenzamide

• ChemBase编号: 827603
• 分子式: C20H21FN6O
• 平均质量: 380.4187432
• 单一同位素质量: 380.17608754
• SMILES: c1(n(ncc1)C1CCN(c2ncc(cn2)F)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Fc1cnc(nc1)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C20H21FN6O/c1-14-4-2-3-5-17(14)19(28)25-18-6-9-24-27(18)16-7-10-26(11-8-16)20-22-12-15(21)13-23-20/h2-6,9,12-13,16H,7-8,10-11H2,1H3,(H,25,28)
• InChIKey: HMVIKBAATVWYHD-UHFFFAOYSA-N

名称和登记号

名称

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

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): 2.911517
• LogD (pH = 7.4): 2.9116058
• Log P: 2.911607
• 摩尔折射率: 117.5657 cm^3
• 极化性: 38.55479 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: 3.53
• LOG S: -4.99
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4