5-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole

• ChemBase编号: 560436
• 分子式: C26H22FN5O
• 平均质量: 439.4841832
• 单一同位素质量: 439.18083857
• SMILES: c12C(N(C(=O)c3cc(n[nH]3)c3n(ccc3)C)CCc1c1c([nH]2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccc1F)[nH]c1c2cccc1)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C26H22FN5O/c1-31-13-6-11-23(31)21-15-22(30-29-21)26(33)32-14-12-17-16-7-3-5-10-20(16)28-24(17)25(32)18-8-2-4-9-19(18)27/h2-11,13,15,25,28H,12,14H2,1H3,(H,29,30)
• InChIKey: DVJLOUZOFMYLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole
• IUPAC传统名: 3-[1-(2-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole
• 别名: 1-(2-fluorophenyl)-2-{[3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazol-5-yl]carbonyl}-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 9.332805
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4620547
• LogD (pH = 7.4): 4.4572105
• Log P: 4.462127
• 摩尔折射率: 126.1773 cm^3
• 极化性: 49.22565 Å^3
• 极化表面积: 69.71 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: 3
• 质子供体: 2
• Log P: 4.92
• LOG S: -7.38
• 极化表面积: 69.71 Å^2
• 可自由旋转的化学键: 3