5-chloro-2-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 398332
• Molecular Formular: C21H21ClN4O
• Molecular Mass: 380.87064
• Monoisotopic Mass: 380.14038899
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1Cc2c(CC1)c(Cl)ccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C21H21ClN4O/c22-19-10-4-9-17-14-25(13-11-18(17)19)21(27)20-15-26(24-23-20)12-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,15H,5,8,11-14H2
• InChIKey: MURRPBZJNRNEAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 5-chloro-2-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]-3,4-dihydro-1H-isoquinoline
• Synonyms: 5-chloro-2-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.530182
• LogD (pH = 7.4): 4.530182
• Log P: 4.530182
• Molar Refractivity: 118.5138 cm^3
• Polarizability: 40.318905 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.05
• LOG S: -5.88
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5