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

• ChemBase编号: 508072
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: c12n(nc(s1)C)cc(n2)CNC(=O)c1nnn(c1)CCC1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCC1)NCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C17H23N7OS/c1-12-21-24-10-14(19-17(24)26-12)9-18-16(25)15-11-23(22-20-15)8-7-13-5-3-2-4-6-13/h10-11,13H,2-9H2,1H3,(H,18,25)
• InChIKey: WZBGQRNESUCNQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5123205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6980388
• LogD (pH = 7.4): 2.6997046
• Log P: 2.6997561
• 摩尔折射率: 131.4267 cm^3
• 极化性: 37.07783 Å^3
• 极化表面积: 90.0 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: 2.95
• LOG S: -5.81
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 6