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

• ChemBase ID: 689601
• Molecular Formular: C15H17N7O
• Molecular Mass: 311.34178
• Monoisotopic Mass: 311.1494582
• SMILES: n1(nnnc1)c1ccc(C(=O)NC(Cc2[nH]nc(c2)C)C)cc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C15H17N7O/c1-10(7-13-8-11(2)18-19-13)17-15(23)12-3-5-14(6-4-12)22-9-16-20-21-22/h3-6,8-10H,7H2,1-2H3,(H,17,23)(H,18,19)
• InChIKey: SSJQINMOVWLROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.755002
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6402242
• LogD (pH = 7.4): 0.64153296
• Log P: 0.6415497
• Molar Refractivity: 89.0212 cm^3
• Polarizability: 32.19768 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.65
• LOG S: -2.03
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5