N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase ID: 356203
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: n1(c2c(cn1)C(NCc1cc3c(c(c1)OC)OCO3)CCC2)c1ncccc1
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2ccccn2)cc2c1OCO2
• InChI: InChI=1S/C21H22N4O3/c1-26-18-9-14(10-19-21(18)28-13-27-19)11-23-16-5-4-6-17-15(16)12-24-25(17)20-7-2-3-8-22-20/h2-3,7-10,12,16,23H,4-6,11,13H2,1H3
• InChIKey: SJDSGJWZJIQKEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC Traditional name: N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-amine
• Synonyms: N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-pyridinyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.22090065
• LogD (pH = 7.4): 1.9261826
• Log P: 2.9371202
• Molar Refractivity: 104.8803 cm^3
• Polarizability: 40.33932 Å^3
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.34
• LOG S: -3.36
• Polar Surface Area: 70.43 Å^2
• Rotatable Bonds: 4