3-(1-methyl-1H-pyrrol-2-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 427072
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: n1(c(nnn1)CNC(=O)c1cc(n[nH]1)c1n(ccc1)C)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C17H16N8O/c1-24-9-5-8-15(24)13-10-14(20-19-13)17(26)18-11-16-21-22-23-25(16)12-6-3-2-4-7-12/h2-10H,11H2,1H3,(H,18,26)(H,19,20)
• InChIKey: AMVNTJVCKUYFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-(1-methylpyrrol-2-yl)-N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-(1-methyl-1H-pyrrol-2-yl)-N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.369769
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3633801
• LogD (pH = 7.4): 1.3589306
• Log P: 1.3634481
• Molar Refractivity: 98.7697 cm^3
• Polarizability: 37.152077 Å^3
• Polar Surface Area: 106.31 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: 0.8
• LOG S: -2.42
• Polar Surface Area: 106.31 Å^2
• Rotatable Bonds: 5