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

• ChemBase编号: 386100
• 分子式: C15H22N6O2S
• 平均质量: 350.43918
• 单一同位素质量: 350.15249497
• SMILES: c1(nnn(c1)CCN1CCOCC1)C(=O)NCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H22N6O2S/c1-11-12(2)24-14(17-11)9-16-15(22)13-10-21(19-18-13)4-3-20-5-7-23-8-6-20/h10H,3-9H2,1-2H3,(H,16,22)
• InChIKey: ZPINJOBZKSOMPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.472977
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.43018135
• LogD (pH = 7.4): 0.47346032
• Log P: 0.51420414
• 摩尔折射率: 102.8109 cm^3
• 极化性: 34.400425 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.58
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6