N-[3-(1H-indazol-1-yl)propyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 566868
• Molecular Formular: C19H19N5O2
• Molecular Mass: 349.38646
• Monoisotopic Mass: 349.15387487
• SMILES: n1n(c2c(c1)cccc2)CCCNC(=O)c1cc2NC(=O)CNc2cc1
• Canonical SMILES: O=C1CNc2c(N1)cc(cc2)C(=O)NCCCn1ncc2c1cccc2
• InChI: InChI=1S/C19H19N5O2/c25-18-12-21-15-7-6-13(10-16(15)23-18)19(26)20-8-3-9-24-17-5-2-1-4-14(17)11-22-24/h1-2,4-7,10-11,21H,3,8-9,12H2,(H,20,26)(H,23,25)
• InChIKey: XQFQCOMFCDRPFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indazol-1-yl)propyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[3-(indazol-1-yl)propyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
• Synonyms: N-[3-(1H-indazol-1-yl)propyl]-3-oxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.869342
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7677758
• LogD (pH = 7.4): 0.76779664
• Log P: 0.76779824
• Molar Refractivity: 112.7163 cm^3
• Polarizability: 37.876152 Å^3
• Polar Surface Area: 88.05 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: 1.88
• LOG S: -3.35
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5