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

• ChemBase编号: 637814
• 分子式: C20H24N6O2S
• 平均质量: 412.50856
• 单一同位素质量: 412.16814504
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H24N6O2S/c27-20(17-14-26(24-23-17)9-8-25-10-12-28-13-11-25)21-7-6-19-22-18(15-29-19)16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H,21,27)
• InChIKey: IQQRZQKSBBTWKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724785
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0628594
• LogD (pH = 7.4): 1.9663006
• Log P: 2.0070615
• 摩尔折射率: 122.6267 cm^3
• 极化性: 43.570915 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.04
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8