N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 348565
• 分子式: C16H22N8OS
• 平均质量: 374.46388
• 单一同位素质量: 374.16372836
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: CC(c1nc2n(c1)ccs2)NC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C16H22N8OS/c1-12(13-10-23-8-9-26-16(23)19-13)18-15(25)14-11-24(21-20-14)7-6-22-4-2-17-3-5-22/h8-12,17H,2-7H2,1H3,(H,18,25)
• InChIKey: RSWQVBWYSXNNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.650815
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.997469
• LogD (pH = 7.4): -1.6664065
• Log P: 0.15782706
• 摩尔折射率: 121.7347 cm^3
• 极化性: 37.39007 Å^3
• 极化表面积: 92.38 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.49
• 极化表面积: 92.38 Å^2
• 可自由旋转的化学键: 6