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

• ChemBase编号: 687400
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)C(=O)CCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1ccccc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H21N5O/c28-21(11-10-20-23-16-8-4-5-9-17(16)24-20)27-13-12-18-19(14-27)26-22(25-18)15-6-2-1-3-7-15/h1-9H,10-14H2,(H,23,24)(H,25,26)
• InChIKey: XEVOYESXMVXKBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-1-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}propan-1-one
• 别名: 5-[3-(1H-benzimidazol-2-yl)propanoyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.479092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8218611
• LogD (pH = 7.4): 2.2832482
• Log P: 2.2912743
• 摩尔折射率: 117.3624 cm^3
• 极化性: 42.871582 Å^3
• 极化表面积: 77.67 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: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.36
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4