4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydroquinazolin-2-one

• ChemBase ID: 429279
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12(2)16-11-17(24-23-16)13-7-9-25(10-8-13)19(26)18-14-5-3-4-6-15(14)21-20(27)22-18/h3-6,11-13H,7-10H2,1-2H3,(H,23,24)(H,21,22,27)
• InChIKey: OVNYQEKKRHHSEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2-dihydroquinazolin-2-one
• IUPAC Traditional name: 4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-1H-quinazolin-2-one
• Synonyms: 4-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}quinazolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.0658865
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.406025
• LogD (pH = 7.4): 2.4059298
• Log P: 2.4068296
• Molar Refractivity: 104.5885 cm^3
• Polarizability: 38.57501 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.45
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 3