5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-1H-imidazole

• ChemBase编号: 658516
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C(=O)c1c(nc[nH]1)C)C2
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H15ClN4O/c1-9-15(19-8-18-9)16(22)21-5-4-14-12(7-21)11-6-10(17)2-3-13(11)20-14/h2-3,6,8,20H,4-5,7H2,1H3,(H,18,19)
• InChIKey: FISUUSBAFZBHIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-4-methyl-1H-imidazole
• IUPAC传统名: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-5-methyl-3H-imidazole
• 别名: 8-chloro-2-[(4-methyl-1H-imidazol-5-yl)carbonyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 10.915593
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2321359
• LogD (pH = 7.4): 1.360511
• Log P: 1.3626075
• 摩尔折射率: 86.155 cm^3
• 极化性: 33.198692 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.05
• LOG S: -3.25
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 1