3-phenyl-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one

• ChemBase编号: 505181
• 分子式: C25H19N3O
• 平均质量: 377.43786
• 单一同位素质量: 377.15281224
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)C#Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)C#Cc1ccccc1
• InChI: InChI=1S/C25H19N3O/c29-23(14-13-18-8-2-1-3-9-18)28-17-15-20-19-10-4-5-11-21(19)27-24(20)25(28)22-12-6-7-16-26-22/h1-12,16,25,27H,15,17H2
• InChIKey: DDXFGWGXYOXIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
• IUPAC传统名: 3-phenyl-1-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]prop-2-yn-1-one
• 别名: 2-(3-phenyl-2-propynoyl)-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.143387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.370497
• LogD (pH = 7.4): 4.3758974
• Log P: 4.375967
• 摩尔折射率: 110.6289 cm^3
• 极化性: 44.295937 Å^3
• 极化表面积: 48.99 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: 3.35
• LOG S: -7.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3