N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 370456
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC1(N2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C24H29N5O2/c30-23(25-18-24(10-3-4-11-24)28-12-14-31-15-13-28)22-17-29(27-26-22)16-20-8-5-7-19-6-1-2-9-21(19)20/h1-2,5-9,17H,3-4,10-16,18H2,(H,25,30)
• InChIKey: QIAWFLIJTUNBJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.69891
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9432485
• LogD (pH = 7.4): 3.173253
• Log P: 3.2729611
• Molar Refractivity: 131.3807 cm^3
• Polarizability: 47.13574 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.43
• LOG S: -4.26
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6