3-fluoro-N-{1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 682974
• 分子式: C20H20FN5O3
• 平均质量: 397.4029032
• 单一同位素质量: 397.15501775
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)c4cc(F)ccc4)ccn3)CC2)c(nco1)C
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C20H20FN5O3/c1-13-18(29-12-22-13)20(28)25-9-6-16(7-10-25)26-17(5-8-23-26)24-19(27)14-3-2-4-15(21)11-14/h2-5,8,11-12,16H,6-7,9-10H2,1H3,(H,24,27)
• InChIKey: MUNDFBWNRLLQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-(1-{1-[(4-methyl-1,3-oxazol-5-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8260507
• LogD (pH = 7.4): 0.8261194
• Log P: 0.8261212
• 摩尔折射率: 115.5358 cm^3
• 极化性: 38.194275 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 0.16
• LOG S: -5.5
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4