5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 331271
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NCCCc1ccccc1
• InChI: InChI=1S/C21H21N5O/c27-21(22-12-6-9-16-7-2-1-3-8-16)19-13-17(24-25-19)14-26-15-23-18-10-4-5-11-20(18)26/h1-5,7-8,10-11,13,15H,6,9,12,14H2,(H,22,27)(H,24,25)
• InChIKey: KHMIJSIMVDQBHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(1,3-benzodiazol-1-ylmethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-benzimidazol-1-ylmethyl)-N-(3-phenylpropyl)-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.628522
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0644755
• LogD (pH = 7.4): 3.320016
• Log P: 3.349708
• Molar Refractivity: 105.6144 cm^3
• Polarizability: 40.778664 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: 2.07
• LOG S: -3.59
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 7