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

• ChemBase编号: 344422
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)c4ccc(cc4)OC)ccn3)CC2)c(nco1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ocnc1C
• InChI: InChI=1S/C21H23N5O4/c1-14-19(30-13-22-14)21(28)25-11-8-16(9-12-25)26-18(7-10-23-26)24-20(27)15-3-5-17(29-2)6-4-15/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,24,27)
• InChIKey: UQHFHGSNUXKDDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{1-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[1-(4-methyl-1,3-oxazole-5-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 4-methoxy-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: 13.8144455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5256775
• LogD (pH = 7.4): 0.52574694
• Log P: 0.525748
• 摩尔折射率: 121.7826 cm^3
• 极化性: 40.997807 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -4.99
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 4