3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrazine-2-carboxylic acid

• ChemBase编号: 222601
• 分子式: C16H14N4O3
• 平均质量: 310.30736
• 单一同位素质量: 310.10659033
• SMILES: c1(c(C(=O)O)nccn1)C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(c1nccnc1C(=O)O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H14N4O3/c21-15(13-14(16(22)23)18-8-7-17-13)19-6-5-10-9-20-12-4-2-1-3-11(10)12/h1-4,7-9,20H,5-6H2,(H,19,21)(H,22,23)
• InChIKey: SSMAJXIUUJHXMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrazine-2-carboxylic acid
• IUPAC传统名: 3-{[2-(1H-indol-3-yl)ethyl]carbamoyl}pyrazine-2-carboxylic acid

登记号

• PubChem SID: 164278511
• PubChem CID: 2392497

理论计算性质

• Acid pKa: 3.7423058
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.60470283
• LogD (pH = 7.4): -2.134604
• Log P: 1.1533972
• 摩尔折射率: 82.6856 cm^3
• 极化性: 32.199993 Å^3
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 5
• 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