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

• ChemBase ID: 327618
• Molecular Formular: C18H15N7O2
• Molecular Mass: 361.3574
• Monoisotopic Mass: 361.12872276
• SMILES: n1(c(nnn1)CNC(=O)c1cc(n[nH]1)c1c(O)cccc1)c1ccccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C18H15N7O2/c26-16-9-5-4-8-13(16)14-10-15(21-20-14)18(27)19-11-17-22-23-24-25(17)12-6-2-1-3-7-12/h1-10,26H,11H2,(H,19,27)(H,20,21)
• InChIKey: XLFSGWBDDRWDJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813298
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.8361038
• LogD (pH = 7.4): 1.8200301
• Log P: 1.8363216
• Molar Refractivity: 101.2176 cm^3
• Polarizability: 38.297558 Å^3
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.62
• LOG S: -1.78
• Polar Surface Area: 121.61 Å^2
• Rotatable Bonds: 5