5-(5-methyl-1H-indazol-3-yl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 434471
• Molecular Formular: C17H17N3
• Molecular Mass: 263.33698
• Monoisotopic Mass: 263.14224756
• SMILES: c1(n[nH]c2c1cc(cc2)C)c1c2c(CNCC2)ccc1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)c1cccc2c1CCNC2
• InChI: InChI=1S/C17H17N3/c1-11-5-6-16-15(9-11)17(20-19-16)14-4-2-3-12-10-18-8-7-13(12)14/h2-6,9,18H,7-8,10H2,1H3,(H,19,20)
• InChIKey: CHBGQUYHXATEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.183411
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.2921712
• LogD (pH = 7.4): 1.4958161
• Log P: 3.4410422
• Molar Refractivity: 82.4361 cm^3
• Polarizability: 33.771492 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.37
• LOG S: -2.99
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1