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

• ChemBase ID: 409925
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1nnn(c1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H21N5O/c1-2-20(17-10-12-23-13-11-17)24-22(28)21-15-27(26-25-21)14-18-8-5-7-16-6-3-4-9-19(16)18/h3-13,15,20H,2,14H2,1H3,(H,24,28)
• InChIKey: QHMKSVINDGJLMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(naphthalen-1-ylmethyl)-N-[1-(pyridin-4-yl)propyl]-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(1-naphthylmethyl)-N-[1-(4-pyridinyl)propyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.773526
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5320435
• LogD (pH = 7.4): 3.638633
• Log P: 3.6402447
• Molar Refractivity: 119.3828 cm^3
• Polarizability: 42.187363 Å^3
• Polar Surface Area: 72.7 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: 2.97
• LOG S: -4.99
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5