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

• ChemBase ID: 726647
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: O=C(c1nc2ccccc2c(=O)[nH]1)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)20(27)18-21-15-6-4-3-5-14(15)19(26)22-18/h3-6,11-13H,7-10H2,1-2H3,(H,23,24)(H,21,22,26)
• InChIKey: NMNDOOPEBONKMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7647057
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1628685
• LogD (pH = 7.4): 2.0307276
• Log P: 2.165757
• Molar Refractivity: 105.0208 cm^3
• Polarizability: 38.370308 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