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

• ChemBase ID: 489938
• Molecular Formular: C26H29N5
• Molecular Mass: 411.54196
• Monoisotopic Mass: 411.24229595
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)Cc1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: c1ccc(nc1)C1N(CCc2c1[nH]c1c2cccc1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C26H29N5/c1-2-8-18(9-3-1)24-19(16-28-30-24)17-31-15-13-21-20-10-4-5-11-22(20)29-25(21)26(31)23-12-6-7-14-27-23/h4-7,10-12,14,16,18,26,29H,1-3,8-9,13,15,17H2,(H,28,30)
• InChIKey: AJJGHFQDRUOPQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• IUPAC Traditional name: 2-{2-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indol-1-yl}pyridine
• Synonyms: 2-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]-1-(2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.768078
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.9092684
• LogD (pH = 7.4): 5.0450153
• Log P: 5.0470524
• Molar Refractivity: 124.6468 cm^3
• Polarizability: 49.00659 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.52
• LOG S: -5.73
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 4