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

• ChemBase编号: 586137
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: n1(cnc2c1cccc2)C(C(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: O=C(C(n1cnc2c1cccc2)C)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17N5O/c1-11(21-10-19-13-4-2-3-5-15(13)21)16(22)20-7-6-12-14(8-20)18-9-17-12/h2-5,9-11H,6-8H2,1H3,(H,17,18)
• InChIKey: FBFJJNCQGCOUIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.20706433
• LogD (pH = 7.4): 0.5672256
• Log P: 0.5890003
• 摩尔折射率: 82.402 cm^3
• 极化性: 32.57427 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.7
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 2