5-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 618559
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: N1(C(=O)c2cc3[nH]c(=O)[nH]c3cc2)CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H23N5O2/c29-22(16-8-9-19-20(12-16)26-23(30)25-19)28-10-4-7-17(14-28)21-18(13-24-27-21)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-13,17H,4,7,10-11,14H2,(H,24,27)(H2,25,26,30)
• InChIKey: NOMUTZUIFBIPMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-benzyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-[3-(4-benzyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-{[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.508895
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9940526
• LogD (pH = 7.4): 2.9941683
• Log P: 2.994173
• Molar Refractivity: 118.9325 cm^3
• Polarizability: 42.8322 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.18
• LOG S: -3.99
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 4