5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-indazol-3-amine

• ChemBase ID: 343664
• Molecular Formular: C16H16N4
• Molecular Mass: 264.32504
• Monoisotopic Mass: 264.13749653
• SMILES: c12c(n[nH]c2ccc(c1)c1c2c(CNCC2)ccc1)N
• Canonical SMILES: Nc1n[nH]c2c1cc(cc2)c1cccc2c1CCNC2
• InChI: InChI=1S/C16H16N4/c17-16-14-8-10(4-5-15(14)19-20-16)12-3-1-2-11-9-18-7-6-13(11)12/h1-5,8,18H,6-7,9H2,(H3,17,19,20)
• InChIKey: JRHSFNWRPJSCDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-indazol-3-amine
• IUPAC Traditional name: 5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-indazol-3-amine
• Synonyms: 5-(1,2,3,4-tetrahydroisoquinolin-5-yl)-1H-indazol-3-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.279157
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.85639143
• LogD (pH = 7.4): 0.29094002
• Log P: 2.307302
• Molar Refractivity: 82.7808 cm^3
• Polarizability: 33.08695 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.04
• LOG S: -1.86
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 1