N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase编号: 547402
• 分子式: C14H13N7OS
• 平均质量: 327.36432
• 单一同位素质量: 327.09022907
• SMILES: c12=NCCn1c(cs2)CNC(=O)c1nc(n2cnnc2)ccc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCc1csc2=NCCn12
• InChI: InChI=1S/C14H13N7OS/c22-13(16-6-10-7-23-14-15-4-5-21(10)14)11-2-1-3-12(19-11)20-8-17-18-9-20/h1-3,7-9H,4-6H2,(H,16,22)
• InChIKey: BMKIVYDSQDCDAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.974287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.87545794
• LogD (pH = 7.4): -0.33731866
• Log P: -0.32338497
• 摩尔折射率: 100.2948 cm^3
• 极化性: 32.17274 Å^3
• 极化表面积: 88.3 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: -1.0
• LOG S: -2.04
• 极化表面积: 88.3 Å^2