1-phenyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 689643
• 分子式: C19H16N6OS
• 平均质量: 376.43494
• 单一同位素质量: 376.11063016
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C19H16N6OS/c26-18(17-12-25(24-23-17)16-6-2-1-3-7-16)21-10-8-15-13-27-19(22-15)14-5-4-9-20-11-14/h1-7,9,11-13H,8,10H2,(H,21,26)
• InChIKey: XEDACGRJSXRTCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-{2-[2-(pyridin-3-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-{2-[2-(3-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.633399
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6351433
• LogD (pH = 7.4): 2.6470265
• Log P: 2.6472034
• 摩尔折射率: 113.3227 cm^3
• 极化性: 39.8047 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 2.41
• LOG S: -4.0
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6