N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 764832
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: c1(C(=O)NC(CCn2c(ncc2)C)c2ccccc2)c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C17H19N5O/c1-13-18-8-10-22(13)9-7-16(14-5-3-2-4-6-14)21-17(23)15-11-19-20-12-15/h2-6,8,10-12,16H,7,9H2,1H3,(H,19,20)(H,21,23)
• InChIKey: RFJGBLXITUBANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-1H-pyrazole-4-carboxamide
• Synonyms: N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.004487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.21304405
• LogD (pH = 7.4): 0.97490853
• Log P: 1.1122049
• Molar Refractivity: 89.2499 cm^3
• Polarizability: 33.264843 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.63
• LOG S: -2.85
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6