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

• ChemBase ID: 450715
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC1(CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1cnc2c1cccc2)NC1(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H21N5O/c28-21(24-22(10-11-22)13-16-6-2-1-3-7-16)19-12-17(25-26-19)14-27-15-23-18-8-4-5-9-20(18)27/h1-9,12,15H,10-11,13-14H2,(H,24,28)(H,25,26)
• InChIKey: UCPKKLHOFQFBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.592454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0092263
• LogD (pH = 7.4): 3.2627676
• Log P: 3.2944725
• Molar Refractivity: 108.1142 cm^3
• Polarizability: 41.888756 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: 1.9
• LOG S: -3.53
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6