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

• ChemBase编号: 544133
• 分子式: C14H13N7OS
• 平均质量: 327.36432
• 单一同位素质量: 327.09022907
• SMILES: c12nc(cn1CCS2)CNC(=O)c1cnc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C14H13N7OS/c22-13(16-6-11-7-20-3-4-23-14(20)19-11)10-1-2-12(15-5-10)21-8-17-18-9-21/h1-2,5,7-9H,3-4,6H2,(H,16,22)
• InChIKey: VWPWGPVXMCELPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.225293
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.02298677
• LogD (pH = 7.4): 0.018905638
• Log P: 0.019467937
• 摩尔折射率: 98.7626 cm^3
• 极化性: 32.056763 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.73
• LOG S: -2.27
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4