2-(ethylamino)-4-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide

• ChemBase编号: 476545
• 分子式: C12H18N6OS2
• 平均质量: 326.44092
• 单一同位素质量: 326.09835123
• SMILES: c1(c(nc(s1)NCC)C)C(=O)NCCSc1nc(n[nH]1)C
• Canonical SMILES: CCNc1nc(c(s1)C(=O)NCCSc1[nH]nc(n1)C)C
• InChI: InChI=1S/C12H18N6OS2/c1-4-13-11-15-7(2)9(21-11)10(19)14-5-6-20-12-16-8(3)17-18-12/h4-6H2,1-3H3,(H,13,15)(H,14,19)(H,16,17,18)
• InChIKey: AHGNMBOSKRSSLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-4-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-4-methyl-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1,3-thiazole-5-carboxamide
• 别名: 2-(ethylamino)-4-methyl-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3575735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.5942129
• LogD (pH = 7.4): 1.5509225
• Log P: 1.5950062
• 摩尔折射率: 88.0431 cm^3
• 极化性: 31.67076 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.85
• LOG S: -2.31
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 7