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

• ChemBase ID: 677120
• Molecular Formular: C19H19N7O
• Molecular Mass: 361.40046
• Monoisotopic Mass: 361.16510826
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1cccc2c1cccc2)Cn1cncn1
• InChI: InChI=1S/C19H19N7O/c1-14(9-26-13-20-12-21-26)22-19(27)18-11-25(24-23-18)10-16-7-4-6-15-5-2-3-8-17(15)16/h2-8,11-14H,9-10H2,1H3,(H,22,27)
• InChIKey: CXCXGRQFMROVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.816414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1537445
• LogD (pH = 7.4): 2.1539652
• Log P: 2.1539829
• Molar Refractivity: 124.5696 cm^3
• Polarizability: 38.999348 Å^3
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.82
• LOG S: -4.21
• Polar Surface Area: 90.52 Å^2
• Rotatable Bonds: 6