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

• ChemBase编号: 850403
• 分子式: C10H11N5OS
• 平均质量: 249.29224
• 单一同位素质量: 249.068431
• SMILES: c1(nc(n[nH]1)C1CC1)C(=O)Nc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)NC(=O)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H11N5OS/c1-5-4-17-10(11-5)13-9(16)8-12-7(14-15-8)6-2-3-6/h4,6H,2-3H2,1H3,(H,11,13,16)(H,12,14,15)
• InChIKey: NIWMRWNTIZMWQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.6413536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7622155
• LogD (pH = 7.4): 1.0281328
• Log P: 1.7916185
• 摩尔折射率: 65.227 cm^3
• 极化性: 23.2642 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.32
• LOG S: -2.6
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3