N-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase编号: 626880
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C17H16N6OS/c24-16(15-10-22-8-9-25-17(22)21-15)20-14(13-4-2-1-3-5-13)6-7-23-12-18-11-19-23/h1-5,8-12,14H,6-7H2,(H,20,24)
• InChIKey: QGZLVCXVOXFVHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.33179
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6404016
• LogD (pH = 7.4): 1.6406751
• Log P: 1.6406786
• 摩尔折射率: 118.4302 cm^3
• 极化性: 35.489777 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.22
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6