N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

• ChemBase ID: 317374
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: [nH]1c2c(c3c1ccc(c3)CNC(=O)CCc1n[nH]c(=O)cc1)CCCCC2
• Canonical SMILES: O=C(CCc1ccc(=O)[nH]n1)NCc1ccc2c(c1)c1CCCCCc1[nH]2
• InChI: InChI=1S/C21H24N4O2/c26-20(10-7-15-8-11-21(27)25-24-15)22-13-14-6-9-19-17(12-14)16-4-2-1-3-5-18(16)23-19/h6,8-9,11-12,23H,1-5,7,10,13H2,(H,22,26)(H,25,27)
• InChIKey: IMXMNWQWXJCSER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H,10H-cyclohepta[b]indol-2-ylmethyl}-3-(6-oxo-1H-pyridazin-3-yl)propanamide
• Synonyms: N-(5,6,7,8,9,10-hexahydrocyclohepta[b]indol-2-ylmethyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502864
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4288461
• LogD (pH = 7.4): 2.4285467
• Log P: 2.4288502
• Molar Refractivity: 105.8634 cm^3
• Polarizability: 40.75309 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.24
• LOG S: -3.77
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5