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

• ChemBase编号: 423344
• 分子式: C17H17ClN4O
• 平均质量: 328.79608
• 单一同位素质量: 328.10908886
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C(=O)C(n1cncc1)C)C2
• Canonical SMILES: O=C(C(n1cncc1)C)N1CCc2c(C1)c1cccc(c1[nH]2)Cl
• InChI: InChI=1S/C17H17ClN4O/c1-11(22-8-6-19-10-22)17(23)21-7-5-15-13(9-21)12-3-2-4-14(18)16(12)20-15/h2-4,6,8,10-11,20H,5,7,9H2,1H3
• InChIKey: WVBKMMDHUPCWRL-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-(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-(imidazol-1-yl)propan-1-one
• 别名: 6-chloro-2-[2-(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): 1.4038914
• LogD (pH = 7.4): 1.8678375
• Log P: 1.9240769
• 摩尔折射率: 89.905 cm^3
• 极化性: 35.34152 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: 2.76
• LOG S: -3.96
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2