2-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-imidazole

• ChemBase编号: 422255
• 分子式: C21H17ClN4O
• 平均质量: 376.83888
• 单一同位素质量: 376.10908886
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1c(c3ncc[nH]3)cccc1)C2
• Canonical SMILES: O=C(c1ccccc1c1ncc[nH]1)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C21H17ClN4O/c22-17-7-3-6-13-16-12-26(11-8-18(16)25-19(13)17)21(27)15-5-2-1-4-14(15)20-23-9-10-24-20/h1-7,9-10,25H,8,11-12H2,(H,23,24)
• InChIKey: OXJRAGLOXRMDLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-imidazole
• IUPAC传统名: 2-(2-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}phenyl)-1H-imidazole
• 别名: 6-chloro-2-[2-(1H-imidazol-2-yl)benzoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 12.35057
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.770462
• LogD (pH = 7.4): 3.3170726
• Log P: 3.3360064
• 摩尔折射率: 116.7876 cm^3
• 极化性: 41.719532 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.05
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2