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

• ChemBase ID: 638960
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: n1nccn1CCCNC(=O)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCCn1nncc1
• InChI: InChI=1S/C15H16N6O/c22-15(16-7-1-10-21-11-9-18-20-21)13-4-2-12(3-5-13)14-6-8-17-19-14/h2-6,8-9,11H,1,7,10H2,(H,16,22)(H,17,19)
• InChIKey: BNLGUGVRMRCWBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.382705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.29333
• LogD (pH = 7.4): 1.2934847
• Log P: 1.2934867
• Molar Refractivity: 94.6995 cm^3
• Polarizability: 31.963066 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.68
• LOG S: -1.94
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6