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

• ChemBase ID: 533830
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: C(=O)(N(Cc1cnccc1)C(CC)C)c1ccc(n2cnnc2)cc1
• Canonical SMILES: CCC(N(C(=O)c1ccc(cc1)n1cnnc1)Cc1cccnc1)C
• InChI: InChI=1S/C19H21N5O/c1-3-15(2)24(12-16-5-4-10-20-11-16)19(25)17-6-8-18(9-7-17)23-13-21-22-14-23/h4-11,13-15H,3,12H2,1-2H3
• InChIKey: RJORUJSACDLAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8042684
• LogD (pH = 7.4): 1.8756461
• Log P: 1.8766571
• Molar Refractivity: 109.2415 cm^3
• Polarizability: 37.26481 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: 1.22
• LOG S: -1.39
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 6