N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 857845
• Molecular Formular: C19H16N6OS
• Molecular Mass: 376.43494
• Monoisotopic Mass: 376.11063016
• SMILES: n1c(scc1CN(C(=O)c1c(c2nnn[nH]2)cccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccccc1c1[nH]nnn1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N6OS/c1-25(11-14-12-27-18(20-14)13-7-3-2-4-8-13)19(26)16-10-6-5-9-15(16)17-21-23-24-22-17/h2-10,12H,11H2,1H3,(H,21,22,23,24)
• InChIKey: INYSCXKJFHGMSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1336946
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8518356
• LogD (pH = 7.4): 1.4388336
• Log P: 3.0413063
• Molar Refractivity: 126.6924 cm^3
• Polarizability: 39.82689 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.1
• LOG S: -3.74
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5