N-[3-(1H-imidazol-1-yl)propyl]-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 847478
• Molecular Formular: C22H22N6O
• Molecular Mass: 386.44968
• Monoisotopic Mass: 386.18550935
• SMILES: c1(C(=O)N(Cc2ccncc2)CCCn2cncc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1c1ccccc1)N(Cc1ccncc1)CCCn1cncc1
• InChI: InChI=1S/C22H22N6O/c29-22(20-15-25-26-21(20)19-5-2-1-3-6-19)28(16-18-7-9-23-10-8-18)13-4-12-27-14-11-24-17-27/h1-3,5-11,14-15,17H,4,12-13,16H2,(H,25,26)
• InChIKey: HOHOSGXVENWBLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-phenyl-N-(pyridin-4-ylmethyl)-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-phenyl-N-(4-pyridinylmethyl)-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 10.784065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4397196
• LogD (pH = 7.4): 2.011722
• Log P: 2.0821853
• Molar Refractivity: 112.643 cm^3
• Polarizability: 43.39776 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 8
• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -1.52