2-(4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}morpholin-3-yl)-N-methylacetamide

• ChemBase编号: 418085
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N2C(CC(=O)NC)COCC2)ccc1
• Canonical SMILES: CNC(=O)CC1COCCN1C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-9-15(2)24(22-14)12-16-5-4-6-17(10-16)20(26)23-7-8-27-13-18(23)11-19(25)21-3/h4-6,9-10,18H,7-8,11-13H2,1-3H3,(H,21,25)
• InChIKey: XZYPQIXIUFKZHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}morpholin-3-yl)-N-methylacetamide
• IUPAC传统名: 2-(4-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}morpholin-3-yl)-N-methylacetamide
• 别名: 2-(4-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-3-morpholinyl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.503893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7247309
• LogD (pH = 7.4): 0.7274641
• Log P: 0.727499
• 摩尔折射率: 114.4346 cm^3
• 极化性: 38.930737 Å^3
• 极化表面积: 76.46 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: -0.7
• LOG S: -2.61
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5