N-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 505431
• 分子式: C13H16N6O2S
• 平均质量: 320.37014
• 单一同位素质量: 320.10554478
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCc1n(cnn1)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C13H16N6O2S/c1-21-6-4-19-9-15-17-11(19)2-3-14-12(20)10-8-18-5-7-22-13(18)16-10/h5,7-9H,2-4,6H2,1H3,(H,14,20)
• InChIKey: ZPMAFZVNZNMBPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.254576
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61433923
• LogD (pH = 7.4): -0.6141538
• Log P: -0.6141514
• 摩尔折射率: 94.8657 cm^3
• 极化性: 30.307089 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.25
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7