3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one

• ChemBase编号: 456194
• 分子式: C26H22FN5O
• 平均质量: 439.4841832
• 单一同位素质量: 439.18083857
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CCc1nc2c([nH]1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)CCC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C26H22FN5O/c27-16-8-9-20-22(15-16)30-23(29-20)10-11-24(33)32-14-12-18-17-5-1-2-6-19(17)31-25(18)26(32)21-7-3-4-13-28-21/h1-9,13,15,26,31H,10-12,14H2,(H,29,30)
• InChIKey: VQMMKKSJFJBJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• IUPAC传统名: 3-(5-fluoro-1H-1,3-benzodiazol-2-yl)-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propan-1-one
• 别名: 2-[3-(5-fluoro-1H-benzimidazol-2-yl)propanoyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 11.900627
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3312347
• LogD (pH = 7.4): 3.5697489
• Log P: 3.5738966
• 摩尔折射率: 122.6995 cm^3
• 极化性: 49.317448 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.2
• LOG S: -6.88
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4