1-methyl-3-(2-methylpropyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole

• ChemBase ID: 791813
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C)C
• InChI: InChI=1S/C20H24N4O/c1-13(2)10-14-11-19(23(3)22-14)20(25)24-9-8-16-15-6-4-5-7-17(15)21-18(16)12-24/h4-7,11,13,21H,8-10,12H2,1-3H3
• InChIKey: KBEPHCUVMXTXMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1H-pyrazole
• IUPAC Traditional name: 1-methyl-3-(2-methylpropyl)-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyrazole
• Synonyms: 2-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2,3,4,9-tetrahydro-1H-beta-carboline

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3685055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.965634
• LogD (pH = 7.4): 2.9657168
• Log P: 2.965718
• Molar Refractivity: 110.9649 cm^3
• Polarizability: 38.620235 Å^3
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.87
• LOG S: -3.25
• Polar Surface Area: 53.92 Å^2
• Rotatable Bonds: 3