N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase编号: 686455
• 分子式: C18H16N8O2
• 平均质量: 376.37204
• 单一同位素质量: 376.13962179
• SMILES: n1c(n[nH]c1NC(=O)N1C(c2c(nc[nH]2)CC1)c1cnccc1)c1occc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)[nH]cn2)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C18H16N8O2/c27-18(23-17-22-16(24-25-17)13-4-2-8-28-13)26-7-5-12-14(21-10-20-12)15(26)11-3-1-6-19-9-11/h1-4,6,8-10,15H,5,7H2,(H,20,21)(H2,22,23,24,25,27)
• InChIKey: XWNRBQYHHZQSMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(pyridin-3-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-(pyridin-3-yl)-3H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-pyridin-3-yl-3,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxami

理论计算性质

JChem

• Acid pKa: 6.9252415
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.6429192
• LogD (pH = 7.4): 0.7040958
• Log P: 0.92458236
• 摩尔折射率: 111.8305 cm^3
• 极化性: 37.537575 Å^3
• 极化表面积: 128.62 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: 6
• 质子供体: 3
• Log P: 0.35
• LOG S: -2.25
• 极化表面积: 128.62 Å^2
• 可自由旋转的化学键: 3