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

• ChemBase编号: 711119
• 分子式: C14H15N7OS
• 平均质量: 329.3802
• 单一同位素质量: 329.10587914
• SMILES: c1(nc(sc1)NC)C(=O)NCCc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C14H15N7OS/c1-15-14-18-10(8-23-14)13(22)17-6-4-11-19-12(21-20-11)9-3-2-5-16-7-9/h2-3,5,7-8H,4,6H2,1H3,(H,15,18)(H,17,22)(H,19,20,21)
• InChIKey: DWXZZGIISJZYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9853463
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0629303
• LogD (pH = 7.4): 0.973893
• Log P: 1.0711279
• 摩尔折射率: 99.2913 cm^3
• 极化性: 32.568577 Å^3
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.05
• LOG S: -2.86
• 极化表面积: 108.48 Å^2
• 可自由旋转的化学键: 6