N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 611120
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: n1(c2cc(C(=O)N(Cc3ccncc3)CC3OCCC3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C20H21N5O2/c26-20(17-3-1-4-18(11-17)25-14-22-23-15-25)24(13-19-5-2-10-27-19)12-16-6-8-21-9-7-16/h1,3-4,6-9,11,14-15,19H,2,5,10,12-13H2
• InChIKey: YHZFUOYLCSLWJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-N-(pyridin-4-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(4-pyridinylmethyl)-N-(tetrahydro-2-furanylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8896046
• LogD (pH = 7.4): 0.9977195
• Log P: 0.9993408
• Molar Refractivity: 113.8048 cm^3
• Polarizability: 39.071228 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.11
• LOG S: -1.77
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 6