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

• ChemBase ID: 512795
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: n1(c2cc(C(=O)N(Cc3cscc3)Cc3cnccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N(Cc1cscc1)Cc1cccnc1
• InChI: InChI=1S/C20H17N5OS/c26-20(18-4-1-5-19(9-18)25-14-22-23-15-25)24(12-17-6-8-27-13-17)11-16-3-2-7-21-10-16/h1-10,13-15H,11-12H2
• InChIKey: LSGXXUFRPISBMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-N-(thiophen-3-ylmethyl)-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-(pyridin-3-ylmethyl)-N-(3-thienylmethyl)-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0132797
• LogD (pH = 7.4): 2.0846558
• Log P: 2.085667
• Molar Refractivity: 117.2685 cm^3
• Polarizability: 39.98131 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.23
• LOG S: -1.69
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6