N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 535357
• Molecular Formular: C19H19N5O
• Molecular Mass: 333.38706
• Monoisotopic Mass: 333.15896025
• SMILES: n1(c2ncc(C(=O)N(C3c4c(CCC3)cccc4)C)cc2)cnnc1
• Canonical SMILES: CN(C1CCCc2c1cccc2)C(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C19H19N5O/c1-23(17-8-4-6-14-5-2-3-7-16(14)17)19(25)15-9-10-18(20-11-15)24-12-21-22-13-24/h2-3,5,7,9-13,17H,4,6,8H2,1H3
• InChIKey: BVXQJPPRUFIDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-methyl-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1635942
• LogD (pH = 7.4): 2.1639972
• Log P: 2.1640022
• Molar Refractivity: 108.0454 cm^3
• Polarizability: 35.793636 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.17
• LOG S: -2.63
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3