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

• ChemBase编号: 646819
• 分子式: C18H19ClN4O
• 平均质量: 342.82266
• 单一同位素质量: 342.12473893
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C(n1c(ncc1)C)C)C2
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C18H19ClN4O/c1-11(23-9-7-20-12(23)2)18(24)22-8-6-16-14(10-22)13-4-3-5-15(19)17(13)21-16/h3-5,7,9,11,21H,6,8,10H2,1-2H3
• InChIKey: GIMARADJHMGGPQ-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)propan-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)propan-1-one
• 别名: 6-chloro-2-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 14.427307
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0476242
• LogD (pH = 7.4): 1.8379563
• Log P: 2.0471416
• 摩尔折射率: 94.3457 cm^3
• 极化性: 37.105396 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: 2.84
• LOG S: -4.12
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2