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

• ChemBase ID: 609632
• Molecular Formular: C23H23N5O2
• Molecular Mass: 401.46102
• Monoisotopic Mass: 401.185175
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(C(=O)N1CCC(c3c(cn[nH]3)Cc3ccccc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)[nH]2)N1CCC(CC1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C23H23N5O2/c29-22(17-6-7-19-20(13-17)26-23(30)25-19)28-10-8-16(9-11-28)21-18(14-24-27-21)12-15-4-2-1-3-5-15/h1-7,13-14,16H,8-12H2,(H,24,27)(H2,25,26,30)
• InChIKey: IWZWRGRQENDGGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.50906
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9524949
• LogD (pH = 7.4): 2.9526117
• Log P: 2.9526165
• Molar Refractivity: 119.0313 cm^3
• Polarizability: 42.832325 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: 2.17
• LOG S: -3.98
• Polar Surface Area: 97.64 Å^2
• Rotatable Bonds: 4