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

• ChemBase编号: 469732
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C(n1ncnc1)C)C2
• Canonical SMILES: O=C(C(n1cncn1)C)N1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C16H17N7O/c1-11(23-10-18-9-19-23)16(24)22-6-4-13-14(8-22)21-15(20-13)12-3-2-5-17-7-12/h2-3,5,7,9-11H,4,6,8H2,1H3,(H,20,21)
• InChIKey: AHYWXPQERXDJKD-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]-2-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-pyridin-3-yl-5-[2-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.449898
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54170305
• LogD (pH = 7.4): -0.37512428
• Log P: -0.37249574
• 摩尔折射率: 109.617 cm^3
• 极化性: 33.57363 Å^3
• 极化表面积: 92.59 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -2.59
• 极化表面积: 92.59 Å^2
• 可自由旋转的化学键: 3