[3-(1H-1,2,3-benzotriazol-1-yl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 426240
• Molecular Formular: C19H19FN6
• Molecular Mass: 350.3927632
• Monoisotopic Mass: 350.16552286
• SMILES: n1nc2c(n1CCCNCc1c(n[nH]c1)c1ccc(cc1)F)cccc2
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNCCCn1nnc2c1cccc2
• InChI: InChI=1S/C19H19FN6/c20-16-8-6-14(7-9-16)19-15(13-22-24-19)12-21-10-3-11-26-18-5-2-1-4-17(18)23-25-26/h1-2,4-9,13,21H,3,10-12H2,(H,22,24)
• InChIKey: MNLURGCJODEINN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-1,2,3-benzotriazol-1-yl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [3-(1,2,3-benzotriazol-1-yl)propyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503611
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13390638
• LogD (pH = 7.4): 1.1183097
• Log P: 3.3249493
• Molar Refractivity: 110.1445 cm^3
• Polarizability: 39.58914 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -3.36
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 7