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

• ChemBase编号: 494086
• 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)NC(c1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C13H16N6O2S/c1-9(11-17-14-8-19(11)3-5-21-2)15-12(20)10-7-18-4-6-22-13(18)16-10/h4,6-9H,3,5H2,1-2H3,(H,15,20)
• InChIKey: QURSBQUAIIMPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[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-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-{1-[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: 14.173888
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28253976
• LogD (pH = 7.4): -0.2824017
• Log P: -0.2823999
• 摩尔折射率: 94.6602 cm^3
• 极化性: 30.305958 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.4
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6