3-cyclopropyl-1-phenyl-N-(1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 748718
• 分子式: C15H13N5OS
• 平均质量: 311.36162
• 单一同位素质量: 311.08408106
• SMILES: c1(nc(nn1c1ccccc1)C1CC1)C(=O)Nc1nccs1
• Canonical SMILES: O=C(c1nc(nn1c1ccccc1)C1CC1)Nc1nccs1
• InChI: InChI=1S/C15H13N5OS/c21-14(18-15-16-8-9-22-15)13-17-12(10-6-7-10)19-20(13)11-4-2-1-3-5-11/h1-5,8-10H,6-7H2,(H,16,18,21)
• InChIKey: BALPDQWBNOSLIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-phenyl-N-(1,3-thiazol-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-2-phenyl-N-(1,3-thiazol-2-yl)-1,2,4-triazole-3-carboxamide
• 别名: 3-cyclopropyl-1-phenyl-N-1,3-thiazol-2-yl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.415685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2780473
• LogD (pH = 7.4): 3.2776494
• Log P: 3.2780535
• 摩尔折射率: 85.3098 cm^3
• 极化性: 31.669483 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.89
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4