5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase ID: 709443
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCc1n(ccn1)C(C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCc1nccn1C(C)C
• InChI: InChI=1S/C19H21N7O/c1-13(2)26-8-7-20-18(26)10-21-19(27)16-9-14(23-24-16)11-25-12-22-15-5-3-4-6-17(15)25/h3-9,12-13H,10-11H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: GYIFGQZSHHNNNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-[(1-isopropylimidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.591276
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7601408
• LogD (pH = 7.4): 1.5214657
• Log P: 1.5682336
• Molar Refractivity: 102.6043 cm^3
• Polarizability: 39.338364 Å^3
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.12
• LOG S: -3.26
• Polar Surface Area: 93.42 Å^2
• Rotatable Bonds: 6