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

• ChemBase编号: 602731
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc(N2CCOCC2)ccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NC(=O)c1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C27H28N4O2/c1-19(29-27(32)22-9-5-10-23(17-22)30-13-15-33-16-14-30)25-18-28-31(20(25)2)26-12-6-8-21-7-3-4-11-24(21)26/h3-12,17-19H,13-16H2,1-2H3,(H,29,32)
• InChIKey: YPCLUDMWFVGJTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.064753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.352915
• LogD (pH = 7.4): 4.353009
• Log P: 4.35301
• 摩尔折射率: 132.5292 cm^3
• 极化性: 51.284508 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: 4.6
• LOG S: -6.99
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5