N-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 570993
• Molecular Formular: C16H17N5OS
• Molecular Mass: 327.40408
• Monoisotopic Mass: 327.11538119
• SMILES: n1(c2cc(C(=O)NCc3nc(sc3)CCC)ccc2)cnnc1
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cccc(c1)n1cnnc1
• InChI: InChI=1S/C16H17N5OS/c1-2-4-15-20-13(9-23-15)8-17-16(22)12-5-3-6-14(7-12)21-10-18-19-11-21/h3,5-7,9-11H,2,4,8H2,1H3,(H,17,22)
• InChIKey: IYHIEJBNJIULQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC Traditional name: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(1,2,4-triazol-4-yl)benzamide
• Synonyms: N-[(2-propyl-1,3-thiazol-4-yl)methyl]-3-(4H-1,2,4-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5823094
• LogD (pH = 7.4): 1.583171
• Log P: 1.5831821
• Molar Refractivity: 101.1651 cm^3
• Polarizability: 34.02988 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.0
• LOG S: -3.3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6