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

• ChemBase编号: 724964
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)c1n(cnc1)C)C2
• Canonical SMILES: Cn1cncc1C(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C16H15ClN4O/c1-20-9-18-7-14(20)16(22)21-6-5-13-11(8-21)10-3-2-4-12(17)15(10)19-13/h2-4,7,9,19H,5-6,8H2,1H3
• InChIKey: UKUFYUHLZZOAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methyl-1H-imidazole
• IUPAC传统名: 5-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-1-methylimidazole
• 别名: 6-chloro-2-[(1-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: 14.427166
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.34483
• LogD (pH = 7.4): 1.4531672
• Log P: 1.4549134
• 摩尔折射率: 86.4602 cm^3
• 极化性: 33.212555 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 1.86
• LOG S: -3.08
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 1