N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 543822
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c12c(nc(nc2)c2ccccc2)CCCC1NC(=O)CCn1nccc1
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C20H21N5O/c26-19(10-13-25-12-5-11-22-25)23-17-8-4-9-18-16(17)14-21-20(24-18)15-6-2-1-3-7-15/h1-3,5-7,11-12,14,17H,4,8-10,13H2,(H,23,26)
• InChIKey: MQGIPIYDSZUAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-3-(pyrazol-1-yl)propanamide
• Synonyms: N-(2-phenyl-5,6,7,8-tetrahydro-5-quinazolinyl)-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4876282
• LogD (pH = 7.4): 2.4879873
• Log P: 2.4879918
• Molar Refractivity: 120.9103 cm^3
• Polarizability: 38.504147 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.04
• LOG S: -4.88
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 5