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

• ChemBase ID: 480295
• Molecular Formular: C27H34N6
• Molecular Mass: 442.59906
• Monoisotopic Mass: 442.28449512
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1cn(nc1)C(C)C)Cc1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CC(n1ncc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C27H34N6/c1-18(2)33-17-21(15-29-33)27-26-23(22-10-6-7-11-24(22)30-26)12-13-32(27)16-20-14-28-31-25(20)19-8-4-3-5-9-19/h6-7,10-11,14-15,17-19,27,30H,3-5,8-9,12-13,16H2,1-2H3,(H,28,31)
• InChIKey: CUXFXCYNHLUNEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769126
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.8729086
• LogD (pH = 7.4): 5.2253222
• Log P: 5.232307
• Molar Refractivity: 145.3216 cm^3
• Polarizability: 52.133087 Å^3
• Polar Surface Area: 65.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.97
• LOG S: -6.17
• Polar Surface Area: 65.53 Å^2
• Rotatable Bonds: 4