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

• ChemBase ID: 539634
• Molecular Formular: C14H21N5O
• Molecular Mass: 275.34944
• Monoisotopic Mass: 275.17461032
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1nccn1CCC
• InChI: InChI=1S/C14H21N5O/c1-3-5-11-9-12(18-17-11)14(20)16-10-13-15-6-8-19(13)7-4-2/h6,8-9H,3-5,7,10H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: VHMPWGQUTNXFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.790858
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79395247
• LogD (pH = 7.4): 1.3118818
• Log P: 1.330398
• Molar Refractivity: 78.4811 cm^3
• Polarizability: 29.128496 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -1.9
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7