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

• ChemBase编号: 347566
• 分子式: C22H17ClN4O
• 平均质量: 388.84958
• 单一同位素质量: 388.10908886
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)C(=O)c1nccnc1
• Canonical SMILES: Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnccn1
• InChI: InChI=1S/C22H17ClN4O/c23-15-5-3-4-14(12-15)21-20-17(16-6-1-2-7-18(16)26-20)8-11-27(21)22(28)19-13-24-9-10-25-19/h1-7,9-10,12-13,21,26H,8,11H2
• InChIKey: ADMPPVXJNBDGHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.179999
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3931532
• LogD (pH = 7.4): 3.3931532
• Log P: 3.3931534
• 摩尔折射率: 108.2178 cm^3
• 极化性: 42.41392 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.6
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2