5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 713483
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(c2n(CC3CC3)ccn2)CCC1
• Canonical SMILES: O=C(c1[nH]n(c(=O)c1)c1ccccc1)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H25N5O2/c28-20-13-19(24-27(20)18-6-2-1-3-7-18)22(29)26-11-4-5-17(15-26)21-23-10-12-25(21)14-16-8-9-16/h1-3,6-7,10,12-13,16-17,24H,4-5,8-9,11,14-15H2
• InChIKey: VBDFNDYGDORKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-phenyl-1H-pyrazol-3-one
• Synonyms: 5-({3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.990409
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.574442
• LogD (pH = 7.4): 0.5511303
• Log P: 0.5493882
• Molar Refractivity: 121.1132 cm^3
• Polarizability: 41.71413 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -3.18
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 5