N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase ID: 420252
• Molecular Formular: C20H16ClN5O2
• Molecular Mass: 393.82634
• Monoisotopic Mass: 393.09925246
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)c1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Clc1cccc(c1)Cn1ncc(c1NC(=O)c1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H16ClN5O2/c1-12-10-22-26(11-13-5-4-6-14(21)9-13)18(12)25-20(28)17-23-16-8-3-2-7-15(16)19(27)24-17/h2-10H,11H2,1H3,(H,25,28)(H,23,24,27)
• InChIKey: DSRFOIRNLSHMMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC Traditional name: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-4-oxo-3H-quinazoline-2-carboxamide
• Synonyms: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-4-oxo-3,4-dihydroquinazoline-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3458395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5209303
• LogD (pH = 7.4): 3.2502384
• Log P: 3.5264268
• Molar Refractivity: 120.0774 cm^3
• Polarizability: 39.444534 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.27
• LOG S: -4.01
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 4