2-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine

• ChemBase编号: 438037
• 分子式: C25H23N3O
• 平均质量: 381.46962
• 单一同位素质量: 381.18411237
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)CC)C(=O)c1ncccc1
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1ccccn1
• InChI: InChI=1S/C25H23N3O/c1-2-17-10-12-18(13-11-17)24-23-20(19-7-3-4-8-21(19)27-23)14-16-28(24)25(29)22-9-5-6-15-26-22/h3-13,15,24,27H,2,14,16H2,1H3
• InChIKey: HCFIGUPYRCQZBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-ethylphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• IUPAC传统名: 2-[1-(4-ethylphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]pyridine
• 别名: 1-(4-ethylphenyl)-2-(2-pyridinylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 15.180018
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9647565
• LogD (pH = 7.4): 4.964771
• Log P: 4.9647713
• 摩尔折射率: 115.2121 cm^3
• 极化性: 45.112236 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: 4.55
• LOG S: -6.66
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2