1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 777952
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NC1CCOCC1
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NC1CCOCC1
• InChI: InChI=1S/C20H27N3O/c1-14-6-7-17(12-15(14)2)23-20-5-3-4-19(18(20)13-21-23)22-16-8-10-24-11-9-16/h6-7,12-13,16,19,22H,3-5,8-11H2,1-2H3
• InChIKey: KGTPTEIKPZVKQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)-N-(oxan-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: 1-(3,4-dimethylphenyl)-N-(tetrahydro-2H-pyran-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19262896
• LogD (pH = 7.4): 1.324059
• Log P: 3.3583286
• Molar Refractivity: 98.4389 cm^3
• Polarizability: 38.20415 Å^3
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.89
• LOG S: -4.2
• Polar Surface Area: 39.08 Å^2
• Rotatable Bonds: 3