4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-phenyl-1H-1,2,3-triazole

• ChemBase ID: 670578
• Molecular Formular: C20H18ClN5
• Molecular Mass: 363.84342
• Monoisotopic Mass: 363.12507328
• SMILES: c12c([nH]c3c1cccc3Cl)CCN(C2)Cc1nnn(c1)c1ccccc1
• Canonical SMILES: Clc1cccc2c1[nH]c1c2CN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C20H18ClN5/c21-18-8-4-7-16-17-13-25(10-9-19(17)22-20(16)18)11-14-12-26(24-23-14)15-5-2-1-3-6-15/h1-8,12,22H,9-11,13H2
• InChIKey: KSGUWGIPZDMZDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({6-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-phenyl-1H-1,2,3-triazole
• IUPAC Traditional name: 4-({6-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)-1-phenyl-1,2,3-triazole
• Synonyms: 6-chloro-2-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.822188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7449024
• LogD (pH = 7.4): 3.8578768
• Log P: 3.8595252
• Molar Refractivity: 104.5986 cm^3
• Polarizability: 41.306023 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.11
• LOG S: -4.36
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3