N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 502813
• 分子式: C11H9N7OS
• 平均质量: 287.30046
• 单一同位素质量: 287.05892894
• SMILES: n1c(scc1CNC(=O)c1[nH]nnc1)c1ncccn1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C11H9N7OS/c19-10(8-5-15-18-17-8)14-4-7-6-20-11(16-7)9-12-2-1-3-13-9/h1-3,5-6H,4H2,(H,14,19)(H,15,17,18)
• InChIKey: SYFRNSVKHZISAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1557508
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.12975486
• LogD (pH = 7.4): -1.1398807
• Log P: -0.045754183
• 摩尔折射率: 93.2946 cm^3
• 极化性: 26.309862 Å^3
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.44
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 4