2-[4-(5-chlorothiophene-2-carbonyl)morpholin-3-yl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 693283
• 分子式: C17H21ClN4O3S
• 平均质量: 396.89164
• 单一同位素质量: 396.10228923
• SMILES: C(=O)(N1C(CC(=O)NCCn2nc(cc2)C)COCC1)c1sc(cc1)Cl
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1ccc(s1)Cl)NCCn1ccc(n1)C
• InChI: InChI=1S/C17H21ClN4O3S/c1-12-4-6-21(20-12)7-5-19-16(23)10-13-11-25-9-8-22(13)17(24)14-2-3-15(18)26-14/h2-4,6,13H,5,7-11H2,1H3,(H,19,23)
• InChIKey: ZQQSGJBIDIXDCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chlorothiophene-2-carbonyl)morpholin-3-yl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(5-chlorothiophene-2-carbonyl)morpholin-3-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]acetamide
• 别名: 2-{4-[(5-chloro-2-thienyl)carbonyl]-3-morpholinyl}-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.360127
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2870514
• LogD (pH = 7.4): 1.2880942
• Log P: 1.2881075
• 摩尔折射率: 109.6159 cm^3
• 极化性: 37.974834 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.7
• LOG S: -2.69
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6