1-[(2-methylphenyl)methyl]-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 471757
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1ccc(CN2CCCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCc1ccc(cc1)CN1CCCC1
• InChI: InChI=1S/C23H27N5O/c1-18-6-2-3-7-21(18)16-28-17-22(25-26-28)23(29)24-14-19-8-10-20(11-9-19)15-27-12-4-5-13-27/h2-3,6-11,17H,4-5,12-16H2,1H3,(H,24,29)
• InChIKey: VUACHPZMYFCAPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-methylphenyl)methyl]-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-methylphenyl)methyl]-N-{[4-(pyrrolidin-1-ylmethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-methylbenzyl)-N-[4-(1-pyrrolidinylmethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -4.68
• Polar Surface Area: 63.05 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.697692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44019175
• LogD (pH = 7.4): 1.8181138
• Log P: 3.7899585
• Molar Refractivity: 127.2716 cm^3
• Polarizability: 43.65689 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7