1-methyl-3-(2-methylpropyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 362549
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1nc2ccccc2c(=O)[nH]1)C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)10-13-11-16(24(3)23-13)19(26)20-9-8-17-21-15-7-5-4-6-14(15)18(25)22-17/h4-7,11-12H,8-10H2,1-3H3,(H,20,26)(H,21,22,25)
• InChIKey: VQFJYVIMERCJRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(2-methylpropyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-(2-methylpropyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]pyrazole-3-carboxamide
• Synonyms: 3-isobutyl-1-methyl-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896261
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6672889
• LogD (pH = 7.4): 1.6696566
• Log P: 1.6706994
• Molar Refractivity: 112.7122 cm^3
• Polarizability: 36.974102 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -3.08
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6