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

• ChemBase编号: 822298
• 分子式: C13H16N6OS
• 平均质量: 304.37074
• 单一同位素质量: 304.11063016
• SMILES: c1(nc2n(c1)ccs2)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nc(nn1CCCNC(=O)c1cn2c(n1)scc2)C
• InChI: InChI=1S/C13H16N6OS/c1-9-15-10(2)19(17-9)5-3-4-14-12(20)11-8-18-6-7-21-13(18)16-11/h6-8H,3-5H2,1-2H3,(H,14,20)
• InChIKey: QMKFVXYFILROAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• 别名: N-[3-(3,5-dimethyl-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: 14.259792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56762165
• LogD (pH = 7.4): 0.56859344
• Log P: 0.5686059
• 摩尔折射率: 103.2125 cm^3
• 极化性: 29.481228 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.52
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5