N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 364654
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)CSc1[nH]cnn1
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H16N6O2S/c22-14(19-13-7-16-12-3-1-2-6-21(12)13)11-5-4-10(23-11)8-24-15-17-9-18-20-15/h4-5,7,9H,1-3,6,8H2,(H,19,22)(H,17,18,20)
• InChIKey: OYQRXYHIPVBRLO-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}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 8.880008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0647179
• LogD (pH = 7.4): 0.6002435
• Log P: 0.73284495
• 摩尔折射率: 93.1207 cm^3
• 极化性: 33.633213 Å^3
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.38
• 极化表面积: 101.63 Å^2
• 可自由旋转的化学键: 5