N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 752939
• 分子式: C16H22N8O2S
• 平均质量: 390.46328
• 单一同位素质量: 390.15864298
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nnn(c1)CCN1CCOCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCOCC1)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C16H22N8O2S/c1-12-20-24-10-13(18-16(24)27-12)2-3-17-15(25)14-11-23(21-19-14)5-4-22-6-8-26-9-7-22/h10-11H,2-9H2,1H3,(H,17,25)
• InChIKey: QOQWOZWNVCKKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[2-(morpholin-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-[2-(morpholin-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]-1-[2-(4-morpholinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.725169
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.69152343
• LogD (pH = 7.4): 0.2152114
• Log P: 0.25601465
• 摩尔折射率: 132.7967 cm^3
• 极化性: 37.52165 Å^3
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.05
• 极化表面积: 102.47 Å^2
• 可自由旋转的化学键: 7