N-methyl-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 728758
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C20H23N5O/c1-24(15-12-18-11-5-6-13-21-18)20(26)19-16-25(23-22-19)14-7-10-17-8-3-2-4-9-17/h2-6,8-9,11,13,16H,7,10,12,14-15H2,1H3
• InChIKey: FRTPLKUWFFMADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-1-(3-phenylpropyl)-N-[2-(pyridin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-1-(3-phenylpropyl)-N-[2-(2-pyridinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.943088
• LogD (pH = 7.4): 2.9864767
• Log P: 2.987061
• Molar Refractivity: 112.4197 cm^3
• Polarizability: 38.283222 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -1.43
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 8