2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}-N-[3-(hydroxymethyl)phenyl]acetamide

• ChemBase编号: 376254
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1([nH]nc(c1)CN1C(CC(=O)Nc2cc(CO)ccc2)COCC1)C(C)(C)C
• Canonical SMILES: OCc1cccc(c1)NC(=O)CC1COCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H30N4O3/c1-21(2,3)19-10-17(23-24-19)12-25-7-8-28-14-18(25)11-20(27)22-16-6-4-5-15(9-16)13-26/h4-6,9-10,18,26H,7-8,11-14H2,1-3H3,(H,22,27)(H,23,24)
• InChIKey: GVDHBCWEBKOFGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}-N-[3-(hydroxymethyl)phenyl]acetamide
• IUPAC传统名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]morpholin-3-yl}-N-[3-(hydroxymethyl)phenyl]acetamide
• 别名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-3-morpholinyl}-N-[3-(hydroxymethyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.637676
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7070388
• LogD (pH = 7.4): 1.98361
• Log P: 1.9885707
• 摩尔折射率: 110.9312 cm^3
• 极化性: 42.05117 Å^3
• 极化表面积: 90.48 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: 3
• Log P: 0.89
• LOG S: -2.78
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7