N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide

• ChemBase编号: 458861
• 分子式: C13H13N5OS
• 平均质量: 287.34022
• 单一同位素质量: 287.08408106
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1cc2scnc2cc1)C
• Canonical SMILES: O=C(c1ccc2c(c1)scn2)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C13H13N5OS/c1-7(12-16-8(2)17-18-12)15-13(19)9-3-4-10-11(5-9)20-6-14-10/h3-7H,1-2H3,(H,15,19)(H,16,17,18)
• InChIKey: UVXMVYGUORCCQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• IUPAC传统名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide
• 别名: N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-1,3-benzothiazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.027062
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6422827
• LogD (pH = 7.4): 1.6329294
• Log P: 1.6427768
• 摩尔折射率: 77.0232 cm^3
• 极化性: 29.440344 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: 0.44
• LOG S: -1.67
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 3