1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 359139
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)Cn1c(ncc1)C
• Canonical SMILES: O=C(N1CCc2c(C1)c1cccc(c1[nH]2)Cl)Cn1ccnc1C
• InChI: InChI=1S/C17H17ClN4O/c1-11-19-6-8-21(11)10-16(23)22-7-5-15-13(9-22)12-3-2-4-14(18)17(12)20-15/h2-4,6,8,20H,5,7,9-10H2,1H3
• InChIKey: AUKISYSAAPITLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-(2-methylimidazol-1-yl)ethanone
• 别名: 6-chloro-2-[(2-methyl-1H-imidazol-1-yl)acetyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.42731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.47504646
• LogD (pH = 7.4): 1.2599866
• Log P: 1.4783773
• 摩尔折射率: 89.8518 cm^3
• 极化性: 35.26444 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.49
• LOG S: -3.72
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2