N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(morpholin-4-yl)benzamide

• ChemBase编号: 324991
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(N2CCOCC2)ccc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C24H28N4O2/c1-17-7-4-5-10-23(17)28-19(3)22(16-25-28)18(2)26-24(29)20-8-6-9-21(15-20)27-11-13-30-14-12-27/h4-10,15-16,18H,11-14H2,1-3H3,(H,26,29)
• InChIKey: DYNKKXOBHWCMIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(morpholin-4-yl)benzamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-3-(morpholin-4-yl)benzamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-3-(4-morpholinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.064791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.876859
• LogD (pH = 7.4): 3.8769538
• Log P: 3.876955
• 摩尔折射率: 121.1202 cm^3
• 极化性: 45.50844 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 3.92
• LOG S: -6.27
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5