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

• ChemBase编号: 472834
• 分子式: C10H11N5OS
• 平均质量: 249.29224
• 单一同位素质量: 249.068431
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nnsc1
• Canonical SMILES: O=C(c1csnn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C10H11N5OS/c16-10(7-6-17-14-13-7)12-9-5-11-8-3-1-2-4-15(8)9/h5-6H,1-4H2,(H,12,16)
• InChIKey: SDSFHMLTZNAAOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.488335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.37529016
• LogD (pH = 7.4): 0.99705005
• Log P: 1.028852
• 摩尔折射率: 64.5593 cm^3
• 极化性: 23.30314 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.34
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2