3-{[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole

• ChemBase编号: 372855
• 分子式: C14H14N6O2S
• 平均质量: 330.36496
• 单一同位素质量: 330.08989472
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(o1)CSc1nnc[nH]1
• InChI: InChI=1S/C14H14N6O2S/c21-13(20-4-3-10-11(5-20)16-7-15-10)12-2-1-9(22-12)6-23-14-17-8-18-19-14/h1-2,7-8H,3-6H2,(H,15,16)(H,17,18,19)
• InChIKey: BJAKQDLOMRIECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• IUPAC传统名: 3-{[(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• 别名: 5-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.897875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.177701
• LogD (pH = 7.4): -0.7204474
• Log P: -0.6315177
• 摩尔折射率: 87.7599 cm^3
• 极化性: 31.776827 Å^3
• 极化表面积: 103.7 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: 2
• Log P: -0.87
• LOG S: -2.18
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 4