N-(6-methylpyridin-3-yl)-2-[4-(1-propyl-1H-pyrazole-5-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 506285
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(C(=O)N2C(CC(=O)Nc3cnc(cc3)C)COCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCOCC1CC(=O)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H25N5O3/c1-3-8-24-17(6-7-21-24)19(26)23-9-10-27-13-16(23)11-18(25)22-15-5-4-14(2)20-12-15/h4-7,12,16H,3,8-11,13H2,1-2H3,(H,22,25)
• InChIKey: RYTKADBQMLBBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-methylpyridin-3-yl)-2-[4-(1-propyl-1H-pyrazole-5-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-(6-methylpyridin-3-yl)-2-[4-(2-propylpyrazole-3-carbonyl)morpholin-3-yl]acetamide
• 别名: N-(6-methyl-3-pyridinyl)-2-{4-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.935719
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28801185
• LogD (pH = 7.4): 0.40102342
• Log P: 0.40269208
• 摩尔折射率: 113.2239 cm^3
• 极化性: 38.13946 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.6
• LOG S: -2.71
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6