4-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 778760
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H15N5OS/c1-2-8-11(19-16-15-8)12(18)14-10-7-13-9-5-3-4-6-17(9)10/h7H,2-6H2,1H3,(H,14,18)
• InChIKey: ABPNGTQMESICPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: 4-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1,2,3-thiadiazole-5-carboxamide
• 别名: 4-ethyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.798397
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94965076
• LogD (pH = 7.4): 1.5773659
• Log P: 1.6073471
• 摩尔折射率: 73.9338 cm^3
• 极化性: 26.875044 Å^3
• 极化表面积: 72.7 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: 1.37
• LOG S: -2.39
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3