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

• ChemBase ID: 661302
• Molecular Formular: C18H15N5O2S
• Molecular Mass: 365.409
• Monoisotopic Mass: 365.09464575
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1[nH]c(=O)c2c(n1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C18H15N5O2S/c1-10-6-7-15(26-10)13-8-14(23-22-13)18(25)19-9-16-20-12-5-3-2-4-11(12)17(24)21-16/h2-8H,9H2,1H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: CLNJRNXUNACTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.902413
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.202009
• LogD (pH = 7.4): 2.189693
• Log P: 2.2026014
• Molar Refractivity: 101.1392 cm^3
• Polarizability: 37.4596 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.25
• LOG S: -2.93
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 4