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

• ChemBase编号: 463057
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)C(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H19ClN4O/c1-2-16-20-7-9-22(16)11-17(24)23-8-6-15-13(10-23)12-4-3-5-14(19)18(12)21-15/h3-5,7,9,21H,2,6,8,10-11H2,1H3
• InChIKey: UPYFSGDETGLANG-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-ethyl-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-ethylimidazol-1-yl)ethanone
• 别名: 6-chloro-2-[(2-ethyl-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): 1.1964672
• LogD (pH = 7.4): 2.0036547
• Log P: 2.178913
• 摩尔折射率: 94.4787 cm^3
• 极化性: 37.10518 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3