2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-3-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

• ChemBase编号: 445944
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(n(ccn1)C)CN1C(CC(=O)NCCn2nccc2)COCC1
• Canonical SMILES: O=C(CC1COCCN1Cc1nccn1C)NCCn1cccn1
• InChI: InChI=1S/C16H24N6O2/c1-20-7-4-17-15(20)12-21-9-10-24-13-14(21)11-16(23)18-5-8-22-6-2-3-19-22/h2-4,6-7,14H,5,8-13H2,1H3,(H,18,23)
• InChIKey: IURYQIGNFLKHAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]morpholin-3-yl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-[(1-methylimidazol-2-yl)methyl]morpholin-3-yl}-N-[2-(pyrazol-1-yl)ethyl]acetamide
• 别名: 2-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-3-morpholinyl}-N-[2-(1H-pyrazol-1-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.381254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3761168
• LogD (pH = 7.4): -0.7281306
• Log P: -0.7044079
• 摩尔折射率: 101.0192 cm^3
• 极化性: 34.60858 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.84
• LOG S: -2.22
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 7