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

• ChemBase编号: 545629
• 分子式: C17H24N8OS
• 平均质量: 388.49046
• 单一同位素质量: 388.17937843
• SMILES: c12n(nc(s1)C)cc(n2)CCNC(=O)c1nnn(c1)CCN1CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCCc1nc2n(c1)nc(s2)C
• InChI: InChI=1S/C17H24N8OS/c1-13-21-25-11-14(19-17(25)27-13)5-6-18-16(26)15-12-24(22-20-15)10-9-23-7-3-2-4-8-23/h11-12H,2-10H2,1H3,(H,18,26)
• InChIKey: CVCWLRHYLOMLLY-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-(piperidin-1-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-(piperidin-1-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-(1-piperidinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.725489
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6225197
• LogD (pH = 7.4): 0.114943035
• Log P: 1.3248812
• 摩尔折射率: 135.8642 cm^3
• 极化性: 38.608315 Å^3
• 极化表面积: 93.24 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: 8
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.3
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 7