N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 493494
• Molecular Formular: C19H17FN6O
• Molecular Mass: 364.3762832
• Monoisotopic Mass: 364.14478741
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCCCn1nnc2c1cccc2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H17FN6O/c20-14-8-6-13(7-9-14)16-12-17(23-22-16)19(27)21-10-3-11-26-18-5-2-1-4-15(18)24-25-26/h1-2,4-9,12H,3,10-11H2,(H,21,27)(H,22,23)
• InChIKey: FKDFONCOTYAKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3-benzotriazol-1-yl)propyl]-5-(4-fluorophenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(1H-1,2,3-benzotriazol-1-yl)propyl]-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.433314
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7608435
• LogD (pH = 7.4): 2.7570121
• Log P: 2.760918
• Molar Refractivity: 110.7491 cm^3
• Polarizability: 39.129993 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: 1.76
• LOG S: -3.36
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6