2-(2-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine

• ChemBase编号: 727949
• 分子式: C26H22FN5
• 平均质量: 423.4847832
• 单一同位素质量: 423.18592395
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)CN1CCc2c(C1c1ccccn1)[nH]c1c2cccc1)n1cccn1
• InChI: InChI=1S/C26H22FN5/c27-19-9-10-24(32-14-5-13-29-32)18(16-19)17-31-15-11-21-20-6-1-2-7-22(20)30-25(21)26(31)23-8-3-4-12-28-23/h1-10,12-14,16,26,30H,11,15,17H2
• InChIKey: AUAMTHSHCUBFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• IUPAC传统名: 2-(2-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl)pyridine
• 别名: 2-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.23757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.5893555
• LogD (pH = 7.4): 4.72449
• Log P: 4.7265167
• 摩尔折射率: 123.7438 cm^3
• 极化性: 48.65923 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.48
• LOG S: -6.1
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4