5-(1H-1,3-benzodiazol-1-ylmethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 504576
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(n[nH]c(c1)Cn1cnc2c1cccc2)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1n[nH]c(c1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c1-2-7-24-10-13(9-18(24)26)21-19(27)16-8-14(22-23-16)11-25-12-20-15-5-3-4-6-17(15)25/h3-6,8,12-13H,2,7,9-11H2,1H3,(H,21,27)(H,22,23)
• InChIKey: LLMWJQABYFZAAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.602439
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72974074
• LogD (pH = 7.4): 0.9838511
• Log P: 1.014983
• Molar Refractivity: 101.0192 cm^3
• Polarizability: 39.023933 Å^3
• Polar Surface Area: 95.91 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: -0.26
• LOG S: -2.96
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6