N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 609347
• 分子式: C19H17N5OS2
• 平均质量: 395.50118
• 单一同位素质量: 395.08745219
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1nc(sc1)c1sccc1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C19H17N5OS2/c1-12(14-10-21-24(13(14)2)17-7-3-4-8-20-17)22-18(25)15-11-27-19(23-15)16-6-5-9-26-16/h3-12H,1-2H3,(H,22,25)
• InChIKey: JHZFSIWDMRNZMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.705455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6972098
• LogD (pH = 7.4): 3.697335
• Log P: 3.6973367
• 摩尔折射率: 117.5604 cm^3
• 极化性: 40.472244 Å^3
• 极化表面积: 72.7 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: 4.4
• LOG S: -6.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5