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

• ChemBase编号: 744865
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)c4ccc(cc4)OC)ccn3)CC2)n(ncc1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccnn1C
• InChI: InChI=1S/C21H24N6O3/c1-25-18(7-11-22-25)21(29)26-13-9-16(10-14-26)27-19(8-12-23-27)24-20(28)15-3-5-17(30-2)6-4-15/h3-8,11-12,16H,9-10,13-14H2,1-2H3,(H,24,28)
• InChIKey: SBRUGMAMUAQBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-{1-[1-(1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 4-methoxy-N-{2-[1-(2-methylpyrazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 4-methoxy-N-(1-{1-[(1-methyl-1H-pyrazol-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): 0.8802612
• LogD (pH = 7.4): 0.8803453
• Log P: 0.8803465
• 摩尔折射率: 135.3851 cm^3
• 极化性: 41.791626 Å^3
• 极化表面积: 94.28 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: 0.37
• LOG S: -5.44
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4