5-methyl-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole

• ChemBase ID: 368082
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H21N5/c1-12-7-9-15-14(11-12)17(22-20-15)18-19-16(21-23-18)10-8-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: ZICPLQXQLMUQCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole
• IUPAC Traditional name: 5-methyl-3-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-4,5,6,7-tetrahydro-2H-indazole
• Synonyms: 5-methyl-3-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-2H-indazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -5.01
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 4.18

JChem

• Molar Refractivity: 103.1403 cm^3
• Polarizability: 34.774796 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 7.80505
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.214958
• LogD (pH = 7.4): 4.077944
• Log P: 4.2172766