N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 841067
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c(c(on1)C)CO)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: OCc1c(C)onc1C(=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H18N4O3/c1-12-15(11-22)16(20-24-12)17(23)18-7-14-8-19-21(10-14)9-13-5-3-2-4-6-13/h2-6,8,10,22H,7,9,11H2,1H3,(H,18,23)
• InChIKey: TUCQAWQXAIPFQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-5-methylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.167339
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1069077
• LogD (pH = 7.4): 1.1069683
• Log P: 1.1069758
• 摩尔折射率: 101.1973 cm^3
• 极化性: 33.012383 Å^3
• 极化表面积: 93.18 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: -0.35
• LOG S: -2.59
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6