1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 660469
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CCCn1cncn1
• InChI: InChI=1S/C17H19N7O/c25-16(4-2-7-24-12-19-11-20-24)23-8-5-14-15(10-23)22-17(21-14)13-3-1-6-18-9-13/h1,3,6,9,11-12H,2,4-5,7-8,10H2,(H,21,22)
• InChIKey: RFXAJNJNXBEIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 2-pyridin-3-yl-5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449913
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.58485395
• LogD (pH = 7.4): -0.4182154
• Log P: -0.41558602
• 摩尔折射率: 114.5775 cm^3
• 极化性: 35.41121 Å^3
• 极化表面积: 92.59 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: 1
• Log P: -0.35
• LOG S: -2.67
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 5