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

• ChemBase编号: 621452
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)CCn1ncnc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C17H18N6O/c24-16(7-9-23-12-18-11-19-23)22-8-6-14-15(10-22)21-17(20-14)13-4-2-1-3-5-13/h1-5,11-12H,6-10H2,(H,20,21)
• InChIKey: VQKWSCWHWXVQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 2-phenyl-5-[3-(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: 11.740061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.27746367
• LogD (pH = 7.4): 0.5093975
• Log P: 0.5134252
• 摩尔折射率: 111.9794 cm^3
• 极化性: 34.452957 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 0.51
• LOG S: -1.99
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4