N-(3-cyclopentylpropyl)-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 826862
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CCCC1CCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)CCCC1CCCC1
• InChI: InChI=1S/C20H28N4O/c1-16-8-3-6-12-18(16)14-24-15-19(21-22-24)20(25)23(2)13-7-11-17-9-4-5-10-17/h3,6,8,12,15,17H,4-5,7,9-11,13-14H2,1-2H3
• InChIKey: PGGVHPZFTYBMDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyclopentylpropyl)-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(3-cyclopentylpropyl)-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-(3-cyclopentylpropyl)-N-methyl-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4228654
• LogD (pH = 7.4): 4.4228654
• Log P: 4.4228654
• Molar Refractivity: 111.895 cm^3
• Polarizability: 38.064537 Å^3
• Polar Surface Area: 51.02 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: 3.76
• LOG S: -4.23
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7