1-ethyl-N-(2-hydroxyethyl)-5-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 704811
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: c1(C(=O)N(Cc2nccs2)CCO)c(n(nc1)CC)C
• Canonical SMILES: OCCN(C(=O)c1cnn(c1C)CC)Cc1nccs1
• InChI: InChI=1S/C13H18N4O2S/c1-3-17-10(2)11(8-15-17)13(19)16(5-6-18)9-12-14-4-7-20-12/h4,7-8,18H,3,5-6,9H2,1-2H3
• InChIKey: LIOAIUSFAYMQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(2-hydroxyethyl)-5-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-(2-hydroxyethyl)-5-methyl-N-(1,3-thiazol-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-ethyl-N-(2-hydroxyethyl)-5-methyl-N-(1,3-thiazol-2-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572813
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.021560397
• LogD (pH = 7.4): 0.02179492
• Log P: 0.021797914
• 摩尔折射率: 89.1718 cm^3
• 极化性: 28.939262 Å^3
• 极化表面积: 71.25 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: 0.34
• LOG S: -2.94
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6