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

• ChemBase ID: 845760
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: c1(cc(n[nH]1)c1cscc1)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)c1cscc1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H15N5O2S/c1-23(9-16-19-13-5-3-2-4-12(13)17(24)20-16)18(25)15-8-14(21-22-15)11-6-7-26-10-11/h2-8,10H,9H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: FIGRQIVRDIZQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-3-(thiophen-3-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-5-(thiophen-3-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-3-(3-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.095509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7831987
• LogD (pH = 7.4): 1.7754865
• Log P: 1.7837105
• Molar Refractivity: 101.1955 cm^3
• Polarizability: 37.53215 Å^3
• Polar Surface Area: 90.45 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: 0.55
• LOG S: -2.33
• Polar Surface Area: 94.74 Å^2
• Rotatable Bonds: 4