2-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methylpyrazine

• ChemBase编号: 328084
• 分子式: C23H19FN4O
• 平均质量: 386.4215632
• 单一同位素质量: 386.15428947
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1ncc(nc1)C)C2c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C23H19FN4O/c1-14-12-26-20(13-25-14)23(29)28-11-10-18-17-4-2-3-5-19(17)27-21(18)22(28)15-6-8-16(24)9-7-15/h2-9,12-13,22,27H,10-11H2,1H3
• InChIKey: CCRULYBUUJWNAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methylpyrazine
• IUPAC传统名: 2-[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-methylpyrazine
• 别名: 1-(4-fluorophenyl)-2-[(5-methyl-2-pyrazinyl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• LogD (pH = 7.4): 3.0631807
• Log P: 3.0631807
• 摩尔折射率: 108.2209 cm^3
• 极化性: 41.96465 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
• Acid pKa: 15.180017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0631793

Provided by Chembridge

• Log P: 3.21
• LOG S: -5.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1