N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 863122
• 分子式: C13H13N7OS
• 平均质量: 315.35362
• 单一同位素质量: 315.09022907
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NC(c1nc2n(c1)ncs2)C
• Canonical SMILES: CC(c1cn2c(n1)scn2)NC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C13H13N7OS/c1-8(10-6-20-13(17-10)22-7-15-20)16-11(21)9-5-14-19-4-3-18(2)12(9)19/h3-8H,1-2H3,(H,16,21)
• InChIKey: PDKFHGQUSUVJQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.140298
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3433444
• LogD (pH = 7.4): 1.343812
• Log P: 1.3438187
• 摩尔折射率: 112.7618 cm^3
• 极化性: 29.761236 Å^3
• 极化表面积: 81.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.12
• 极化表面积: 81.52 Å^2
• 可自由旋转的化学键: 3