N-[1-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide

• ChemBase ID: 383420
• Molecular Formular: C27H27N5O3
• Molecular Mass: 469.53498
• Monoisotopic Mass: 469.21138975
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C(=O)c1ccc(n3ncc(c3)NC(=O)C3CCOCC3)cc1)C2
• Canonical SMILES: O=C(C1CCOCC1)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H27N5O3/c33-26(18-10-13-35-14-11-18)29-20-15-28-32(16-20)21-7-5-19(6-8-21)27(34)31-12-9-23-22-3-1-2-4-24(22)30-25(23)17-31/h1-8,15-16,18,30H,9-14,17H2,(H,29,33)
• InChIKey: KSPSTCTWQCXUKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)-1H-pyrazol-4-yl]oxane-4-carboxamide
• IUPAC Traditional name: N-[1-(4-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}phenyl)pyrazol-4-yl]oxane-4-carboxamide
• Synonyms: N-{1-[4-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)phenyl]-1H-pyrazol-4-yl}tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694759
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7988884
• LogD (pH = 7.4): 2.7988765
• Log P: 2.7988977
• Molar Refractivity: 135.7914 cm^3
• Polarizability: 52.03575 Å^3
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -6.81
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 4