5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 428342
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(c2cc(no2)C(=O)NCc2nc(cs2)CC)c(n(nc1)C)C
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1noc(c1)c1cnn(c1C)C
• InChI: InChI=1S/C15H17N5O2S/c1-4-10-8-23-14(18-10)7-16-15(21)12-5-13(22-19-12)11-6-17-20(3)9(11)2/h5-6,8H,4,7H2,1-3H3,(H,16,21)
• InChIKey: JCUXIGCWTNJXGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.424109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2807313
• LogD (pH = 7.4): 1.2809378
• Log P: 1.2809441
• 摩尔折射率: 98.5363 cm^3
• 极化性: 33.308247 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.68
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5