N-[3-(azepan-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 489983
• Molecular Formular: C20H28ClN5O
• Molecular Mass: 389.92222
• Monoisotopic Mass: 389.19823822
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(CCCN1CCCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)CCCN1CCCCCC1
• InChI: InChI=1S/C20H28ClN5O/c1-24(11-8-14-25-12-6-2-3-7-13-25)20(27)19-16-26(23-22-19)15-17-9-4-5-10-18(17)21/h4-5,9-10,16H,2-3,6-8,11-15H2,1H3
• InChIKey: CNCGCNBKPZQANS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(azepan-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[3-(azepan-1-yl)propyl]-1-[(2-chlorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-(1-azepanyl)propyl]-1-(2-chlorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.020018315
• LogD (pH = 7.4): 1.302128
• Log P: 3.4061296
• Molar Refractivity: 120.8631 cm^3
• Polarizability: 41.54659 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.4
• LOG S: -4.09
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 7