3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine-2-carboxylic acid

• ChemBase编号: 225190
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c1(C(=O)N2Cc3c(c4c([nH]3)cccc4)CC2)c(C(=O)O)nccn1
• Canonical SMILES: O=C(c1nccnc1C(=O)O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C17H14N4O3/c22-16(14-15(17(23)24)19-7-6-18-14)21-8-5-11-10-3-1-2-4-12(10)20-13(11)9-21/h1-4,6-7,20H,5,8-9H2,(H,23,24)
• InChIKey: GCQNXSSRIHIRLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 3-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazine-2-carboxylic acid

登记号

• PubChem SID: 164281100
• PubChem CID: 56723747

理论计算性质

• Acid pKa: 3.7387078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7132706
• LogD (pH = 7.4): -2.241231
• Log P: 1.0483017
• 摩尔折射率: 86.0144 cm^3
• 极化性: 33.311672 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds