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

• ChemBase ID: 570839
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(C(=O)NC(CCn2c(ncc2)C)c2ccccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1ccccc1)CCn1ccnc1C
• InChI: InChI=1S/C21H27N5O/c1-4-12-26-16(2)19(15-23-26)21(27)24-20(18-8-6-5-7-9-18)10-13-25-14-11-22-17(25)3/h5-9,11,14-15,20H,4,10,12-13H2,1-3H3,(H,24,27)
• InChIKey: UGNPZLKATRHHJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 5-methyl-N-[3-(2-methylimidazol-1-yl)-1-phenylpropyl]-1-propylpyrazole-4-carboxamide
• Synonyms: 5-methyl-N-[3-(2-methyl-1H-imidazol-1-yl)-1-phenylpropyl]-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8469925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4156017
• LogD (pH = 7.4): 2.1835928
• Log P: 2.4285054
• Molar Refractivity: 118.8882 cm^3
• Polarizability: 40.46905 Å^3
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.0
• LOG S: -4.43
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8