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

• ChemBase ID: 582481
• Molecular Formular: C22H27N5O2
• Molecular Mass: 393.48208
• Monoisotopic Mass: 393.21647513
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(CN1CCOCC1)(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)NC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C22H27N5O2/c1-22(2,16-26-10-12-29-13-11-26)23-21(28)20-15-27(25-24-20)14-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,15H,10-14,16H2,1-2H3,(H,23,28)
• InChIKey: JYFDPFBDWHPXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.941912
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7242147
• LogD (pH = 7.4): 2.648475
• Log P: 2.6916423
• Molar Refractivity: 124.1349 cm^3
• Polarizability: 44.180676 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: 5
• H Donor: 1
• Log P: 1.18
• LOG S: -3.08
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6