2-amino-4-ethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 483846
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(c(nc(s1)N)CC)C(=O)NCc1nc(n[nH]1)c1ccccc1
• Canonical SMILES: CCc1nc(sc1C(=O)NCc1[nH]nc(n1)c1ccccc1)N
• InChI: InChI=1S/C15H16N6OS/c1-2-10-12(23-15(16)18-10)14(22)17-8-11-19-13(21-20-11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,16,18)(H,17,22)(H,19,20,21)
• InChIKey: UWTLYXAAESLXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-ethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-amino-4-ethyl-N-[(5-phenyl-2H-1,2,4-triazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
• 别名: 2-amino-4-ethyl-N-[(3-phenyl-1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.05062
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.4096692
• LogD (pH = 7.4): 2.3280416
• Log P: 2.4129703
• 摩尔折射率: 100.6299 cm^3
• 极化性: 33.350292 Å^3
• 极化表面积: 109.58 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: 4
• 质子供体: 3
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 109.58 Å^2
• 可自由旋转的化学键: 5