N-{[3-(furan-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 657475
• Molecular Formular: C23H22N4O
• Molecular Mass: 370.44698
• Monoisotopic Mass: 370.17936134
• SMILES: n1(c2c(cn1)C(NCc1cc(c3occc3)ccc1)CCC2)c1ncccc1
• Canonical SMILES: c1ccc(nc1)n1ncc2c1CCCC2NCc1cccc(c1)c1ccco1
• InChI: InChI=1S/C23H22N4O/c1-2-12-24-23(11-1)27-21-9-4-8-20(19(21)16-26-27)25-15-17-6-3-7-18(14-17)22-10-5-13-28-22/h1-3,5-7,10-14,16,20,25H,4,8-9,15H2
• InChIKey: JYQKDFURTAJORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(furan-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-{[3-(furan-2-yl)phenyl]methyl}-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-[3-(2-furyl)benzyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2381504
• LogD (pH = 7.4): 2.8239348
• Log P: 4.17903
• Molar Refractivity: 110.1773 cm^3
• Polarizability: 43.207977 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.05
• LOG S: -5.3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 5