3-cyclopropyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 762749
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NC1c2c(nc(nc2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CCCc2c1cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H21N5O/c27-21(19-11-18(25-26-19)13-9-10-13)24-17-8-4-7-16-15(17)12-22-20(23-16)14-5-2-1-3-6-14/h1-3,5-6,11-13,17H,4,7-10H2,(H,24,27)(H,25,26)
• InChIKey: OZGUDKMYGMSPRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-cyclopropyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-cyclopropyl-N-(2-phenyl-5,6,7,8-tetrahydroquinazolin-5-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.70833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0982366
• LogD (pH = 7.4): 3.096509
• Log P: 3.098583
• Molar Refractivity: 114.0347 cm^3
• Polarizability: 39.32512 Å^3
• Polar Surface Area: 83.56 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: 2.37
• LOG S: -3.85
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4