1-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 841184
• Molecular Formular: C24H28N4O
• Molecular Mass: 388.50532
• Monoisotopic Mass: 388.22631154
• SMILES: c1(C(=O)N2C(c3c(c4c([nH]3)cccc4)CC2)C2CCCCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(N1CCc2c(C1C1CCCCC1)[nH]c1c2cccc1)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C24H28N4O/c29-24(22-18-10-6-12-20(18)26-27-22)28-14-13-17-16-9-4-5-11-19(16)25-21(17)23(28)15-7-2-1-3-8-15/h4-5,9,11,15,23,25H,1-3,6-8,10,12-14H2,(H,26,27)
• InChIKey: ITRIPRBACGZJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-cyclohexyl-2-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-cyclohexyl-2-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.879568
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.690223
• LogD (pH = 7.4): 4.6902266
• Log P: 4.690227
• Molar Refractivity: 115.4593 cm^3
• Polarizability: 44.53618 Å^3
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.91
• LOG S: -6.81
• Polar Surface Area: 64.78 Å^2
• Rotatable Bonds: 2