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

• ChemBase编号: 375804
• 分子式: C18H15N7OS
• 平均质量: 377.423
• 单一同位素质量: 377.10587914
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H15N7OS/c26-17(15-11-25(24-23-15)14-5-2-1-3-6-14)21-10-7-13-12-27-18(22-13)16-19-8-4-9-20-16/h1-6,8-9,11-12H,7,10H2,(H,21,26)
• InChIKey: JHFSMJQIDLPKEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-phenyl-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-phenyl-N-{2-[2-(2-pyrimidinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3436742
• LogD (pH = 7.4): 2.3436513
• Log P: 2.3436747
• 摩尔折射率: 122.4188 cm^3
• 极化性: 38.29132 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.06
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 6