2-[4-(3-ethyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-(4-methoxy-2-methylphenyl)acetamide

• ChemBase编号: 846291
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2C(CC(=O)Nc3c(cc(cc3)OC)C)COCC2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)N1CCOCC1CC(=O)Nc1ccc(cc1C)OC
• InChI: InChI=1S/C20H26N4O4/c1-4-17-16(11-21-23-17)20(26)24-7-8-28-12-14(24)10-19(25)22-18-6-5-15(27-3)9-13(18)2/h5-6,9,11,14H,4,7-8,10,12H2,1-3H3,(H,21,23)(H,22,25)
• InChIKey: XRXQEXLCRZUPAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-ethyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-(4-methoxy-2-methylphenyl)acetamide
• IUPAC传统名: 2-[4-(3-ethyl-1H-pyrazole-4-carbonyl)morpholin-3-yl]-N-(4-methoxy-2-methylphenyl)acetamide
• 别名: 2-{4-[(3-ethyl-1H-pyrazol-4-yl)carbonyl]-3-morpholinyl}-N-(4-methoxy-2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.48553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7534851
• LogD (pH = 7.4): 1.7536056
• Log P: 1.7536429
• 摩尔折射率: 107.146 cm^3
• 极化性: 39.712574 Å^3
• 极化表面积: 96.55 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: 2
• Log P: 0.94
• LOG S: -2.82
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 6